nguyen-group / GNNOptLinks
Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures
☆32Updated 11 months ago
Alternatives and similar repositories for GNNOpt
Users that are interested in GNNOpt are comparing it to the libraries listed below
Sorting:
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- Wyckoff Inorganic Crystal Generator Framework☆26Updated 9 months ago
- A python library for calculating materials properties from the PES☆127Updated last week
- Grand canonical optimization of grain boundary phases.☆30Updated 7 months ago
- ☆13Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆90Updated 2 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆65Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- ☆60Updated last year
- Fine-tuning and distillation workflow for pretrained atomic potentials☆28Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 months ago
- ☆32Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆38Updated 9 months ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated 3 weeks ago
- High-throughput simulation for crystalline interfaces☆16Updated 3 months ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆32Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆47Updated last month
- Automatic generation of crystal structure descriptions.☆126Updated last week
- ☆15Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Generate random alloys and compute various properties☆63Updated last year
- Phonons from ML force fields☆23Updated 5 months ago
- ☆13Updated 9 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- ☆62Updated last year
- ☆100Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆94Updated 3 weeks ago