lab-cosmo / torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
☆34Updated this week
Alternatives and similar repositories for torch-pme:
Users that are interested in torch-pme are comparing it to the libraries listed below
- MACE-OFF23 models☆31Updated last month
- ☆24Updated 10 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated this week
- MLP training for molecular systems☆43Updated this week
- ⚛ download and manipulate atomistic datasets☆43Updated 2 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- python workflow toolkit☆37Updated 2 weeks ago
- ☆62Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆47Updated this week
- Compute neighbor lists for atomistic systems☆47Updated last week
- Computing representations for atomistic machine learning☆66Updated 2 weeks ago
- add the influence of external field to REANN model☆23Updated 5 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆71Updated 2 weeks ago
- Force-field-enhanced Neural Networks optimized library☆28Updated 2 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- Algorithms to analyze and predict molecular structures☆16Updated 6 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 5 months ago
- QM/MM Study Group☆14Updated 6 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months ago
- train and use graph-based ML models of potential energy surfaces☆78Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆13Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆89Updated 4 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 5 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Active Learning for Machine Learning Potentials☆51Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 3 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago