pfnet-research / torch-dftdLinks
pytorch implementation of dftd2 & dftd3 (not actively maintained)
☆79Updated 7 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:
- python workflow toolkit☆40Updated 4 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- MACE_Osaka24 models☆15Updated 6 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated last week
- Compute neighbor lists for atomistic systems☆53Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago
- ☆21Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated 2 weeks ago
- ☆26Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated 11 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 2 weeks ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆18Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- graph2mat: Graph to matrix conversion☆13Updated last week
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆87Updated this week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆95Updated 2 weeks ago
- Graph neural network potential with charge transfer☆35Updated 3 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- ☆23Updated last year
- train and use graph-based ML models of potential energy surfaces☆97Updated this week
- ☆18Updated this week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago