Luthaf / vesinLinks
Compute neighbor lists for atomistic systems
☆57Updated this week
Alternatives and similar repositories for vesin
Users that are interested in vesin are comparing it to the libraries listed below
Sorting:
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆60Updated 3 weeks ago
- ☆23Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last week
- Training and evaluating machine learning models for atomistic systems.☆36Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- Computing representations for atomistic machine learning☆72Updated this week
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- Atomistic machine learning models you can use everywhere for everything☆17Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆45Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- ⚛ download and manipulate atomistic datasets☆46Updated 7 months ago
- ☆21Updated last year
- python workflow toolkit☆40Updated 2 weeks ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 9 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆43Updated last month
- MESS: Modern Electronic Structure Simulations☆32Updated this week
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 5 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- ☆28Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆65Updated last month
- MACE_Osaka24 models☆16Updated 7 months ago
- ☆27Updated 3 weeks ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 3 weeks ago
- ☆18Updated 2 years ago
- Moment Invariants Local Atomic Descriptor☆32Updated 11 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 3 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆81Updated 8 months ago