nguyen-group / GNNOptLinks
Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures
☆31Updated 9 months ago
Alternatives and similar repositories for GNNOpt
Users that are interested in GNNOpt are comparing it to the libraries listed below
Sorting:
- scripts to load all data from ICSD, Materials Project, and OQMD☆65Updated 2 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆82Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Wyckoff Inorganic Crystal Generator Framework☆23Updated 6 months ago
- Phonons from ML force fields☆23Updated 2 months ago
- ASE interface for fully constant potential with VASP☆36Updated 11 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 2 months ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆26Updated this week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Grand canonical optimization of grain boundary phases.☆27Updated 4 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 6 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- ☆50Updated 11 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆39Updated 3 months ago
- ☆12Updated 10 months ago
- ☆68Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- A python library for calculating materials properties from the PES☆117Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆94Updated last week
- ☆90Updated 2 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- ☆62Updated 5 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆59Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆118Updated last week
- ☆93Updated 10 months ago
- Automatic generation of crystal structure descriptions.☆124Updated last week