myungjoon / SGCNNLinks
Slab graph convolutional neural networks for predicting surface-related material properties
☆18Updated 5 years ago
Alternatives and similar repositories for SGCNN
Users that are interested in SGCNN are comparing it to the libraries listed below
Sorting:
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆189Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- ☆112Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆127Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆210Updated last week
- Predict materials properties using only the composition information!☆119Updated 2 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆43Updated 2 years ago
- An automatic engine for predicting materials properties.☆169Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆158Updated 2 months ago
- molSimplify code☆206Updated last month
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆109Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- Classical molecular simulation code☆147Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆133Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 3 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆80Updated last month
- cp2k postprocessing tools☆75Updated last month
- Gromacs to Lammps simulation converter☆87Updated 2 years ago
- ☆113Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆162Updated 2 years ago
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆17Updated 10 months ago
- General purpose tools for high-throughput catalysis☆100Updated 7 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- FTCP code☆36Updated 2 years ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆93Updated 6 months ago