usccolumbia / AlphaCrystalLinks
AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction
☆10Updated 2 years ago
Alternatives and similar repositories for AlphaCrystal
Users that are interested in AlphaCrystal are comparing it to the libraries listed below
Sorting:
- Python library for the construction of porous materials using topology and building blocks.☆77Updated 4 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago
- ☆64Updated 4 years ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- Original implementation of CSPML☆27Updated 10 months ago
- FTCP code☆35Updated 2 years ago
- ☆20Updated 11 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆35Updated this week
- Metadynamics code on the G-space.☆14Updated 3 years ago
- ☆17Updated 4 years ago
- MACE foundation models (MP, OMAT, Matpes)☆153Updated last month
- Crystal graph convolutional neural networks for predicting material properties.☆35Updated 2 years ago
- Crystal Graph Convolutional Neural Networks tutorial☆28Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆41Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 2 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆66Updated 3 years ago
- ☆101Updated last week
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 2 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆60Updated 10 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆112Updated last year
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆25Updated 2 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- ASE interface for fully constant potential with VASP☆36Updated last year