Open-Catalyst-Project / ocpapiLinks
☆14Updated 4 months ago
Alternatives and similar repositories for ocpapi
Users that are interested in ocpapi are comparing it to the libraries listed below
Sorting:
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- ☆21Updated this week
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆18Updated last year
- A software for automating materials science computations☆30Updated last month
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 3 months ago
- ☆25Updated 2 years ago
- Robust NN MD simulator☆20Updated last year
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated 3 weeks ago
- SingleNN, a NN potential for energy and forces☆9Updated 3 years ago
- Point Edge Transformer☆29Updated last week
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆11Updated last year
- Corresponding dataset and tools for the AdsorbML manuscript.☆40Updated 4 months ago
- ☆32Updated 4 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆48Updated last year
- Coarse-grained Diffusion for Metal-Organic Framework Design☆42Updated 11 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆77Updated 4 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 6 months ago
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- ☆16Updated 2 weeks ago
- ☆21Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 2 months ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆12Updated 3 years ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆16Updated 4 years ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆35Updated 3 months ago
- Basic sanity checks for MOFs.☆28Updated last year