kaist-amsg / CGCNN-HD
☆15Updated 2 years ago
Alternatives and similar repositories for CGCNN-HD:
Users that are interested in CGCNN-HD are comparing it to the libraries listed below
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 10 months ago
- ☆26Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆24Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆39Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- ☆25Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆49Updated 3 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- Object-oriented refactoring of the YARP package☆12Updated last week
- Active Learning for Machine Learning Potentials☆54Updated 11 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated 3 weeks ago
- ☆67Updated last year
- ☆24Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆45Updated 7 months ago
- Phonons from ML force fields☆19Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 9 months ago
- Original implementation of CSPML☆24Updated 4 months ago
- ☆16Updated last month
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 5 months ago
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- ☆32Updated 3 months ago
- ☆10Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆36Updated 2 months ago