MPA2suite / k_SRMELinks
Heat-conductivity benchmark test for foundational machine-learning potentials
☆29Updated 4 months ago
Alternatives and similar repositories for k_SRME
Users that are interested in k_SRME are comparing it to the libraries listed below
Sorting:
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Phonons from ML force fields☆23Updated 5 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- ☆33Updated last week
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- MACE_Osaka24 models☆23Updated last year
- Tools for machine learnt interatomic potentials☆41Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆84Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆37Updated 8 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Grand canonical optimization of grain boundary phases.☆30Updated 7 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- ☆28Updated 5 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Active Learning for Machine Learning Potentials☆63Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated this week
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- A python library for calculating materials properties from the PES☆128Updated last week
- Random symmetric initialization of crystals☆23Updated 7 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- ☆12Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated 2 months ago
- ☆72Updated 2 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year