lrcfmd / ipcsp
Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
☆48Updated last year
Alternatives and similar repositories for ipcsp:
Users that are interested in ipcsp are comparing it to the libraries listed below
- MACE-MP models☆86Updated this week
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆64Updated 3 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆54Updated 2 months ago
- ☆57Updated 3 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆54Updated 2 years ago
- Generating Deep Potential with Python☆65Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- Official implementation of DeepDFT model☆73Updated 2 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- ☆53Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- ☆63Updated 2 weeks ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆77Updated 3 months ago
- A python library for calculating materials properties from the PES☆78Updated this week
- A system for rapid identification and analysis of metal-organic frameworks☆52Updated 3 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆53Updated 3 weeks ago
- ☆79Updated 4 months ago
- Code for automated fitting of machine learned interatomic potentials.☆73Updated 2 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆24Updated 7 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆127Updated 10 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆93Updated 5 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- ☆66Updated last year
- FTCP code☆33Updated last year
- Statistical Mechanics on Lattices☆73Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 weeks ago