imagdau / TutorialsLinks
Collection of Tutorials on Machine Learning Interatomic Potentials
☆23Updated last year
Alternatives and similar repositories for Tutorials
Users that are interested in Tutorials are comparing it to the libraries listed below
Sorting:
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- ☆32Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- ☆33Updated last week
- python workflow toolkit☆45Updated this week
- Active Learning for Machine Learning Potentials☆63Updated last month
- ☆110Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆84Updated this week
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 6 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆65Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- MACE_Osaka24 models☆23Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Compute neighbor lists for atomistic systems☆68Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- ☆21Updated last year
- Official implementation of DeepDFT model☆85Updated 2 years ago
- A RL framework for Crystal Structure Generation using GRPO☆36Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- ☆11Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆37Updated 8 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- train and use graph-based ML models of potential energy surfaces☆117Updated last week