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MatClaw Public
Forked from DingyangLyu/MatClawMatClaw is an AI agent that autonomously performs materials science computations. You describe a task in natural language — it writes Python/shell scripts, runs them inside an isolated Docker conta…
TypeScript MIT License UpdatedMar 8, 2026 -
vasp Public
Forked from jkitchin/vaspNew ASE compliant Python interface to VASP
Python MIT License UpdatedJan 1, 2026 -
torch-sim Public
Forked from TorchSim/torch-simTorch-native, batchable, atomistic simulations.
Python MIT License UpdatedOct 27, 2025 -
SSE Public
Assessment and Application of Universal Machine Learning Interatomic Potentials in Solid-State Electrolyte Research
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CRISP Public
Forked from Indranil17/CRISPCRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing
HTML Other UpdatedSep 8, 2025 -
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Creative Commons Attribution Share Alike 4.0 International Updated
Jul 27, 2025 -
phonopy Public
Forked from phonopy/phonopyPhonon code
Python BSD 3-Clause "New" or "Revised" License UpdatedJul 19, 2025 -
DeepModelFusion Public
L-G-DCNN improves material property predictions with a fusion strategy based on Chemical Environment Classification Vector.
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matcalc Public
Forked from materialyzeai/matcalcA python library for calculating materials properties from the PES
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pyscal3 Public
Forked from pyscal/pyscal3More efficient and faster version of pyscal
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedMay 16, 2025 -
awesome-ai4s Public
Forked from hyperai/awesome-ai4sAI for Science 论文解读合集（持续更新ing），论文/数据集/教程下载：hyper.ai
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mattergen Public
Forked from microsoft/mattergenOfficial implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
Python MIT License UpdatedJan 16, 2025 -
DenseGNN Public
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules
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BatteryML Public
Forked from microsoft/BatteryML -
best-of-atomistic-machine-learning Public
Forked from JuDFTteam/best-of-atomistic-machine-learning🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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AI2BMD Public
Forked from microsoft/AI2BMDAI-powered ab initio biomolecular dynamics simulation
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maml Public
maml (MAterials Machine Learning) is a Python package that aims to provide useful high-level interfaces that make ML for materials science as easy as possible.
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matbench-discovery Public
Forked from janosh/matbench-discoveryAn evaluation framework for machine learning models simulating high-throughput materials discovery.
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openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedSep 27, 2024 -
LLM-predictor Public
The strategy of material dataset based on Tokens, utilizing LLM to achieve material prediction, discovery, and design.
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Uni-Mol Public
Forked from deepmodeling/Uni-MolOfficial Repository for the Uni-Mol Series Methods
Python MIT License UpdatedSep 9, 2024 -
jax-md Public
Forked from jax-md/jax-mdDifferentiable, Hardware Accelerated, Molecular Dynamics
Jupyter Notebook Apache License 2.0 UpdatedSep 5, 2024 -
BatteryManagementSystem Public
Integrated software for comprehensive BMS strategy validation, SOC accuracy estimation, cell boundary definition, and battery data analysis.
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chgnet Public
Forked from CederGroupHub/chgnetPretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Python Other UpdatedJul 30, 2024 -
deepmd-kit Public
Forked from deepmodeling/deepmd-kitA deep learning package for many-body potential energy representation and molecular dynamics
C++ GNU Lesser General Public License v3.0 UpdatedJul 7, 2024 -
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DeepLearing-Interview-Awesome-2024 Public
Forked from 315386775/DeepLearing-Interview-Awesome-2024AIGC-interview/CV-interview/LLMs-interview面试问题与答案集合仓，同时包含工作和科研过程中的新想法、新问题、新资源与新项目
2 UpdatedJun 12, 2024 -
aiida-core Public
Forked from aiidateam/aiida-coreThe official repository for the AiiDA code
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llama3-from-scratch Public
Forked from naklecha/llama3-from-scratchllama3 implementation one matrix multiplication at a time
Jupyter Notebook MIT License UpdatedMay 23, 2024
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