pfnet-research / torch-dftd
pytorch implementation of dftd2 & dftd3 (not actively maintained)
☆73Updated 4 months ago
Alternatives and similar repositories for torch-dftd:
Users that are interested in torch-dftd are comparing it to the libraries listed below
- python workflow toolkit☆37Updated last month
- Compute neighbor lists for atomistic systems☆49Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated 2 weeks ago
- MACE_Osaka24 models☆14Updated 3 months ago
- ☆21Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated 2 weeks ago
- ☆24Updated 11 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 8 months ago
- ☆23Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 3 months ago
- train and use graph-based ML models of potential energy surfaces☆78Updated this week
- Sparse Gaussian Process Potentials☆27Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆53Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆41Updated 5 months ago
- Computing representations for atomistic machine learning☆67Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆36Updated 9 months ago
- Force-field-enhanced Neural Networks optimized library☆28Updated last month
- ☆45Updated 9 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆93Updated 5 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆16Updated 5 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated this week
- Official implementation of DeepDFT model☆73Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆75Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆85Updated 2 weeks ago
- ☆17Updated 2 years ago