Open-Catalyst-Project / om-dataLinks
☆15Updated this week
Alternatives and similar repositories for om-data
Users that are interested in om-data are comparing it to the libraries listed below
Sorting:
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 7 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Computing representations for atomistic machine learning☆73Updated last week
- ☆26Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆64Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆21Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆58Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- X3D for Atomic Simulation Environment☆14Updated 4 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated last month
- Repository to host supporting information and code samples for Accelerated DFT☆32Updated 4 months ago
- Compute neighbor lists for atomistic systems☆60Updated this week
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆27Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆106Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆46Updated last month
- ☆30Updated this week
- ☆26Updated 10 months ago
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆68Updated 2 months ago
- Training and evaluating machine learning models for atomistic systems.☆43Updated this week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- Active Learning for Machine Learning Potentials☆58Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- python workflow toolkit☆43Updated 2 weeks ago