imagdau / TutorialsLinks
Collection of Tutorials on Machine Learning Interatomic Potentials
☆19Updated 11 months ago
Alternatives and similar repositories for Tutorials
Users that are interested in Tutorials are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- ☆21Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 2 weeks ago
- ☆82Updated 3 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- ☆26Updated last month
- MACE_Osaka24 models☆15Updated 6 months ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- Compute neighbor lists for atomistic systems☆53Updated this week
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated last month
- ☆21Updated last year
- python workflow toolkit☆40Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- ☆87Updated 7 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last week
- ☆34Updated 8 months ago
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 10 months ago
- A foundational potential energy dataset for materials☆39Updated this week
- ⚛ download and manipulate atomistic datasets☆46Updated 6 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆25Updated 5 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago