felixmusil / torch_nl
☆15Updated last year
Alternatives and similar repositories for torch_nl:
Users that are interested in torch_nl are comparing it to the libraries listed below
- Compute neighbor lists for atomistic systems☆33Updated last month
- ☆21Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆14Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- ☆23Updated 9 months ago
- python workflow toolkit☆37Updated last month
- Computing representations for atomistic machine learning☆64Updated last week
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆55Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 10 months ago
- ☆56Updated this week
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆40Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆14Updated 2 months ago
- Equivariant machine learning interatomic potentials in JAX.☆66Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 4 months ago
- MESS: Modern Electronic Structure Simulations☆24Updated 3 months ago
- ☆44Updated 7 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆32Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- MACE-OFF23 models☆28Updated 9 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆14Updated 2 months ago
- ☆21Updated 9 months ago
- ☆19Updated 10 months ago
- Code for automated fitting of machine learned interatomic potentials.☆61Updated last week
- Official implementation of DeepDFT model☆67Updated last year
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆38Updated this week
- A framework for performing active learning for training machine-learned interatomic potentials.☆31Updated 2 months ago
- MLP training for molecular systems☆41Updated last month
- ☆73Updated last month
- Force-field-enhanced Neural Networks optimized library☆26Updated last week