felixmusil / torch_nl
☆18Updated 2 years ago
Alternatives and similar repositories for torch_nl:
Users that are interested in torch_nl are comparing it to the libraries listed below
- ☆23Updated last year
- Compute neighbor lists for atomistic systems☆53Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆47Updated this week
- MESS: Modern Electronic Structure Simulations☆28Updated last month
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- ☆25Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- ☆21Updated last year
- python workflow toolkit☆38Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 6 months ago
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 7 months ago
- ☆13Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 9 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- Deprecated - see `pair_nequip_allegro`☆43Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- ☆21Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆90Updated last week
- Computing representations for atomistic machine learning☆71Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆41Updated this week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆57Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 6 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆41Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆80Updated last week
- MACE-OFF23 models☆31Updated 3 months ago
- Algorithms to analyze and predict molecular structures☆17Updated 8 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated 7 months ago