Open-Catalyst-Project / ocpapi
☆14Updated 8 months ago
Alternatives and similar repositories for ocpapi:
Users that are interested in ocpapi are comparing it to the libraries listed below
- A software for automating materials science computations☆30Updated 6 months ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆29Updated last month
- Text-based modeling of materials.☆27Updated 2 months ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 3 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Robust NN MD simulator☆19Updated last year
- Corresponding dataset and tools for the AdsorbML manuscript.☆38Updated 8 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆57Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Higher-order equivariant neural networks for charge density prediction in materials☆44Updated 3 months ago
- ☆25Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated last year
- A repo to finetune NNIPs by training on observables☆13Updated 9 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆34Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆30Updated this week
- Split a MOF into its building blocks.☆21Updated 2 years ago
- ☆47Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 4 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆45Updated 7 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆39Updated 7 months ago
- The course materials for "Machine Learning in Chemistry 101"☆74Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 2 years ago
- Point Edge Transformer☆19Updated 2 months ago
- SingleNN, a NN potential for energy and forces☆9Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆44Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated last month
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆10Updated 8 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆25Updated 2 years ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago