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deepmodeling

30 indexed repositories · View on GitHub

deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics

Python · 2084 stars
Uni-Mol
Official Repository for the Uni-Mol Series Methods

Python · 1178 stars
jax-fem
Differentiable Finite Element Method with JAX

Python · 784 stars
dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

Python · 406 stars
dpdata
A Python package for manipulating atomistic data of software in computational science

Python · 255 stars
DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular...

Python · 200 stars
Uni-Lab-OS
A Platform for Laboratory Automation.

Python · 186 stars
sciencepedia

162 stars
CrystalFormer
A Foundation Model for Crystal Structure Generation and Prediction

Jupyter Notebook · 155 stars
DeePTB
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

Python · 125 stars
deepks-kit
a package for developing machine learning-based chemically accurate energy and density functional models

Python · 122 stars
reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation

Python · 105 stars
AI4S-agent-tools
Collecting a variety of Agent-Ready tool modules

Python · 92 stars
SciAssess
SciAssess is a comprehensive benchmark for evaluating Large Language Models' proficiency in scientific literature analysis across various...

Python · 88 stars
dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

Python · 62 stars
deepmd-gnn
DeePMD-kit plugin for various graph neural network models

Python · 57 stars
rid-kit
Reinforced dynamics

Python · 54 stars
dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

Python · 44 stars
build-your-agent
An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committ...

TypeScript · 40 stars
unimol_tools
unimol_tools: a easy-use & auto-ml molecule property prediction tool

Python · 37 stars
10 more repositories live on View on GitHub

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[Feature Request] Serve every native-spin DPA model through dpa4spin
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 38/100

deepmodeling/deepmd-kit#6133 · Opened Nov 10, 2026

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[Feature Request] TorchSim support for DeePMD-kit
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/deepmd-kit#6125 · 2 reactions · Opened Nov 4, 2026

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[Feature Request] Release a universal pretrained model with frame-parameter support for electronic temperature
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/deepmd-kit#6117 · Opened Oct 30, 2026

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[BUG] Honor data_stat_full for fine-tuning delta-bias statistics
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bug

Difficulty 4/5 3-5 days Newbie friendliness 48/100

deepmodeling/deepmd-kit#6101 · Opened Oct 22, 2026

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feat(train): add a shared epoch-aware multi-task sampling policy
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Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/deepmd-kit#6097 · Opened Oct 22, 2026

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[Feature Request] Bind single-rank GPU runs to the NUMA node of their GPU
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/deepmd-kit#6092 · Opened Oct 20, 2026

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[Feature Request] Skip ghost nodes in the fused DPA4C operator on several ranks via a bucketed host-side local-node count
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/deepmd-kit#6091 · Opened Oct 20, 2026

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[BUG] pt_expt .pt2 of a DPZBL model (nlist lower) rejects inputs without ghost atoms: Expected Ne(s54, s96)
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Difficulty 4/5 3-5 days Newbie friendliness 55/100

deepmodeling/deepmd-kit#6087 · Opened Oct 18, 2026

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[BUG] lmp entry point does not preload nvJitLink, so the wheels' cuSPARSE and cuSOLVER can bind an older toolkit libnvJitLink
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Difficulty 2/5 1-3 hours Newbie friendliness 73/100

deepmodeling/deepmd-kit#6086 · Opened Oct 18, 2026

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[BUG] DPA4C compression fails on RTX 4090 with CUDA: "pair_film matches 0 constants"
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bug

Difficulty 5/5 Over a week Newbie friendliness 12/100

deepmodeling/deepmd-kit#6062 · 2 comments · Opened Oct 9, 2026

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Element deletion in explicit impact simulations
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Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/jax-fem#99 · 1 comment · Opened Oct 8, 2026
[Feature Request] Reduce host graph preparation overhead for compressed DPA4C in ordinary LAMMPS
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Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/deepmd-kit#6050 · Opened Oct 6, 2026

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[BUG] deepmd-kit v3.2.0 installed with conda cannot freeze fine-tuned model checkpoint
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bug

Difficulty 4/5 3-5 days Newbie friendliness 45/100

deepmodeling/deepmd-kit#6039 · 2 comments · Opened Sep 28, 2026

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[Feature Request] Standardize execution receipts, state transitions, and artifact lineage
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Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/Uni-Lab-OS#327 · 1 comment · Opened Sep 27, 2026

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[BUG] Make resource, device, and route resolution deterministic and safety-aware
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Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/Uni-Lab-OS#326 · 1 comment · Opened Sep 27, 2026

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[Feature Request] Add versioned device capability contracts and protocol preflight
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Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/Uni-Lab-OS#325 · 1 comment · Opened Sep 27, 2026

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[Feature Request] Separate requested protocol semantics from simulation-time acceleration
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Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/Uni-Lab-OS#324 · 1 comment · Opened Sep 27, 2026

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[BUG] Make protocol compilation fail closed on invalid or unsupported parameters
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Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/Uni-Lab-OS#323 · 1 comment · Opened Sep 27, 2026

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Implementing Adaptive time discretization feature in Jax-FEM
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Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/jax-fem#95 · Opened Sep 21, 2026
feat: support LMDB datasets in `dp eval-desc` and `dp embed`
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Difficulty 4/5 3-5 days Newbie friendliness 48/100

deepmodeling/deepmd-kit#6034 · 1 comment · Opened Sep 19, 2026

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[Feature Request] Migrate grid density model to dpmodel for multi-backend support
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/deepmd-kit#6029 · 1 comment · Opened Sep 16, 2026

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Deepmd training suggestion
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wontfix

Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/deepmd-kit#6021 · 2 comments · Opened Sep 13, 2026

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[BUG]_SSHFS_incompatibility_issue_with_DeepMD_3.1.2
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bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

deepmodeling/deepmd-kit#6014 · 1 comment · Opened Sep 11, 2026

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GPU out of memory
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wontfix

Difficulty 4/5 3-5 days Newbie friendliness 35/100

deepmodeling/Uni-Mol#375 · Opened Aug 28, 2026
[Feature Request] Support decoupled observer-model inference for model deviation in deepmd/kk
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/deepmd-kit#6000 · 1 comment · Opened Aug 26, 2026

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[BUG] DeepMD LAMMPS pair styles misinterpret comm_style tiled as CommBrick
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bug

Difficulty 4/5 3-5 days Newbie friendliness 55/100

deepmodeling/deepmd-kit#5995 · 3 comments · Opened Aug 23, 2026

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[BUG] deepmd/kk can bind Torch to a different GPU than Kokkos
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bug

Difficulty 4/5 3-5 days Newbie friendliness 48/100

deepmodeling/deepmd-kit#5994 · Opened Aug 23, 2026

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[BUG] dpa4spin accepts non-metal units but uses metal-unit hbar
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bug

Difficulty 3/5 1-2 days Newbie friendliness 76/100

deepmodeling/deepmd-kit#5993 · 2 comments · Opened Aug 23, 2026

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在进行Loss Analysis的时候总是卡在第一个数据
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Difficulty 4/5 3-5 days Newbie friendliness 35/100

deepmodeling/DeePTB#368 · 1 comment · Opened Aug 20, 2026
pair_style deepmd/kk does not populate global virial / thermo pressure for a DPA4 pt_expt model
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bug

Difficulty 3/5 1-2 days Newbie friendliness 68/100

deepmodeling/deepmd-kit#5983 · 3 comments · Opened Aug 20, 2026

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Make BackendModelFactory class injection complete and required (no silent dpmodel fallback)
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enhancement

Difficulty 4/5 3-5 days Newbie friendliness 45/100

deepmodeling/deepmd-kit#5977 · Opened Aug 17, 2026

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[BUG] Multi-frame DeepPot.eval produces NaNs and corrupted outputs for frozen native-spin DPA4 graph models
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bug

Difficulty 4/5 3-5 days Newbie friendliness 52/100

deepmodeling/deepmd-kit#5969 · 3 comments · Opened Aug 14, 2026

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Implement exact analytic DeePHF nuclear forces and force-aware training
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Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/deepks-kit#93 · Opened Aug 10, 2026
pt_expt change-bias does not preserve the lower-input ABI of .pt2 models
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bug

Difficulty 4/5 3-5 days Newbie friendliness 55/100

deepmodeling/deepmd-kit#5959 · Opened Aug 5, 2026

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Record exact label availability when building LMDB datasets
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enhancement

Difficulty 5/5 Over a week Newbie friendliness 45/100

deepmodeling/deepmd-kit#5954 · 2 comments · Opened Aug 3, 2026

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bug(pt-expt): compiled DPA2 lower miscompiles descriptors that depend on atype_ext
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bug

Difficulty 4/5 3-5 days Newbie friendliness 45/100

deepmodeling/deepmd-kit#5953 · Opened Aug 2, 2026

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ci: build and test Paddle custom operator with CUDA
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enhancement

Difficulty 4/5 3-5 days Newbie friendliness 52/100

deepmodeling/deepmd-kit#5952 · Opened Aug 2, 2026

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DeepMD training problem
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wontfix

Difficulty 4/5 3-5 days Newbie friendliness 38/100

deepmodeling/deepmd-kit#5950 · 12 comments · Opened Aug 1, 2026

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Deprecate descriptor-scoped exclude_types in favour of the model-level build-seam owner
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enhancement

Difficulty 4/5 3-5 days Newbie friendliness 48/100

deepmodeling/deepmd-kit#5947 · Opened Aug 1, 2026

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[Workflow] Phase 02H：实现 Task input preflight 与 Handle binding
May be free again @TablewareBox claimed this 103 days ago, and no pull request is open. Open
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deepmodeling/Uni-Lab-OS#301 · 1 comment · 1 assignee · Opened Jul 31, 2026

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[Workflow] 完善单编辑权 Authoring Interface 并通过合并门禁
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Difficulty 5/5 Over a week Newbie friendliness 28/100

deepmodeling/Uni-Lab-OS#300 · 1 comment · Opened Jul 31, 2026

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[Workflow] 实现 Debug projection、durable stepping 与 restart recovery
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Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/Uni-Lab-OS#299 · 2 comments · Opened Jul 31, 2026

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[BUG] neighbor_list behaves three different ways across backends (implemented / silently ignored / raising)
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bug

Difficulty 4/5 3-5 days Newbie friendliness 48/100

deepmodeling/deepmd-kit#5941 · Opened Jul 30, 2026

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[BUG] DPA4 native spin model raises IndexError on mixed-type frames with -1 padding
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bug

Difficulty 3/5 1-2 days Newbie friendliness 78/100

deepmodeling/deepmd-kit#5940 · Opened Jul 30, 2026

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[Feature Request] Neighbor-graph builders hardcode n_node = nloc, so the ragged node axis is never exercised
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enhancement

Difficulty 4/5 3-5 days Newbie friendliness 48/100

deepmodeling/deepmd-kit#5938 · 1 comment · Opened Jul 30, 2026

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ci(pt_expt): cover torch.compile on a supported GPU release
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enhancement

Difficulty 3/5 1-2 days Newbie friendliness 56/100

deepmodeling/deepmd-kit#5935 · Opened Jul 30, 2026

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docs(loss): document loss_func/f_use_norm and three-value huber_delta
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Docs

Difficulty 3/5 1-2 days Newbie friendliness 72/100

deepmodeling/deepmd-kit#5926 · Opened Jul 29, 2026

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docs(train): document stat_file, EMA shadow model, and LMDB datasets
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Docs

Difficulty 4/5 3-5 days Newbie friendliness 55/100

deepmodeling/deepmd-kit#5925 · Opened Jul 29, 2026

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docs(model): document charge-spin config, so3_readout, distinguish_types; fix population toctree
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Docs

Difficulty 4/5 3-5 days Newbie friendliness 68/100

deepmodeling/deepmd-kit#5924 · Opened Jul 29, 2026

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docs(inference): document vesin neighbor list and nlist_backend for Python/ASE inference
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Docs

Difficulty 3/5 1-2 days Newbie friendliness 75/100

deepmodeling/deepmd-kit#5922 · Opened Jul 29, 2026

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