imagdau / aseMolecLinks
☆30Updated last month
Alternatives and similar repositories for aseMolec
Users that are interested in aseMolec are comparing it to the libraries listed below
Sorting:
- ☆106Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆49Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆112Updated this week
- Active Learning for Machine Learning Potentials☆59Updated 3 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆56Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆127Updated last week
- ☆29Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- A foundational potential energy dataset for materials☆45Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 6 months ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- MACE-OFF23 models☆53Updated 9 months ago
- Official implementation of DeepDFT model☆85Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 7 months ago
- ☆62Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- ☆48Updated 3 years ago
- python workflow toolkit☆44Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated 2 weeks ago
- ☆20Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year