pfnet-research / torch-dftdLinks
pytorch implementation of dftd2 & dftd3 (not actively maintained)
☆85Updated 11 months ago
Alternatives and similar repositories for torch-dftd
Users that are interested in torch-dftd are comparing it to the libraries listed below
Sorting:
- Compute neighbor lists for atomistic systems☆64Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- MACE_Osaka24 models☆21Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆49Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- Computing representations for atomistic machine learning☆74Updated last week
- Alchemical machine learning interatomic potentials☆31Updated last year
- python workflow toolkit☆44Updated last week
- ☆21Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated 3 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆112Updated this week
- ☆29Updated this week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 5 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- ☆30Updated last month
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated this week
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- Descriptors (isometry invariants) of crystals based on geometry.☆34Updated 4 months ago
- The Wren sits on its Roost in the Aviary.☆61Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- graph2mat: Graph to matrix conversion☆17Updated last month
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆56Updated last month
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week