dskoda / questsLinks
Quick Uncertainty and Entropy via STructural Similarity
☆56Updated last month
Alternatives and similar repositories for quests
Users that are interested in quests are comparing it to the libraries listed below
Sorting:
- ☆42Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆60Updated 3 months ago
- python workflow toolkit☆43Updated last month
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Active Learning for Machine Learning Potentials☆63Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆89Updated 2 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆41Updated 10 months ago
- MACE_Osaka24 models☆25Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- ☆31Updated 2 months ago
- ☆101Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Updated last year
- ☆34Updated last year
- Compute neighbor lists for atomistic systems☆73Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆52Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆33Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- A RL framework for Crystal Structure Generation using GRPO☆38Updated last week
- ☆118Updated this week
- A foundational potential energy dataset for materials☆51Updated last week
- UF3: a python library for generating ultra-fast interatomic potentials☆70Updated 8 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆73Updated 2 years ago
- ☆22Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆137Updated last week