killiansheriff / AtomisticReverseMonteCarloLinks
OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
☆26Updated 8 months ago
Alternatives and similar repositories for AtomisticReverseMonteCarlo
Users that are interested in AtomisticReverseMonteCarlo are comparing it to the libraries listed below
Sorting:
- OVITO Python modifier to compute the Warren-Cowley parameters.☆34Updated 6 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆40Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated last month
- ☆27Updated last month
- Heat-conductivity benchmark test for foundational machine-learning potentials☆28Updated 2 months ago
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 7 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- Phonons from ML force fields☆23Updated 3 months ago
- ☆69Updated 2 years ago
- A foundational potential energy dataset for materials☆43Updated 2 weeks ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 11 months ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆86Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- python workflow toolkit☆43Updated last month
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 2 weeks ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- MACE_Osaka24 models☆19Updated 10 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago