Open-Catalyst-Project / ocpapi
☆14Updated last month
Alternatives and similar repositories for ocpapi:
Users that are interested in ocpapi are comparing it to the libraries listed below
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Corresponding dataset and tools for the AdsorbML manuscript.☆40Updated last month
- ☆25Updated 2 years ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆32Updated last month
- SingleNN, a NN potential for energy and forces☆9Updated 3 years ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆44Updated 2 weeks ago
- A software for automating materials science computations☆30Updated last month
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆13Updated last month
- Robust NN MD simulator☆20Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆25Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- Split a MOF into its building blocks.☆22Updated 2 years ago
- Point Edge Transformer☆22Updated last week
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆10Updated 5 months ago
- ☆21Updated last year
- ☆51Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆27Updated this week
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆109Updated 3 years ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated this week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- A light-weight PyTorch extension for equivariant deep learning☆15Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week