lrcfmd / ipcspLinks
Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
☆49Updated 2 years ago
Alternatives and similar repositories for ipcsp
Users that are interested in ipcsp are comparing it to the libraries listed below
Sorting:
- Machine Learning Interatomic Potential Predictions☆92Updated last year
- ☆89Updated last month
- scripts to load all data from ICSD, Materials Project, and OQMD☆64Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆71Updated 3 months ago
- ☆62Updated 8 months ago
- Code for automated fitting of machine learned interatomic potentials.☆114Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- ☆60Updated 4 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆66Updated this week
- Official implementation of DeepDFT model☆82Updated 2 years ago
- MACE foundation models (MP, OMAT, Matpes)☆139Updated 2 months ago
- Statistical Mechanics on Lattices☆82Updated this week
- Active Learning for Machine Learning Potentials☆56Updated 2 weeks ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- FTCP code☆35Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Generating Deep Potential with Python☆68Updated this week
- ☆105Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆55Updated last month
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆59Updated 8 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆38Updated 2 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- A Python library for building atomic neural networks☆117Updated 4 months ago