tsudalab / PDCLinks
Efficient phase diagram construction based on uncertainty sampling
☆15Updated 3 years ago
Alternatives and similar repositories for PDC
Users that are interested in PDC are comparing it to the libraries listed below
Sorting:
- Generative deep learning model for inorganic materials☆19Updated 2 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated 2 months ago
- COMBO for Python 3☆34Updated 3 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Materials Design by Monte Carlo Tree Search☆35Updated 4 years ago
- ☆22Updated 6 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆20Updated last year
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- APEX: Alloy Properties EXplorer using simulations☆41Updated 7 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- ☆17Updated 9 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year
- Predict materials properties using only the composition information!☆17Updated 6 months ago
- Sparse Gaussian Process Potentials☆28Updated 3 months ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated 4 months ago
- ☆27Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated 2 weeks ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year
- ☆21Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆24Updated 2 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- ☆23Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 3 weeks ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆11Updated 4 years ago
- ☆34Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago