nguyen-group / GNNOptLinks
Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures
☆31Updated 10 months ago
Alternatives and similar repositories for GNNOpt
Users that are interested in GNNOpt are comparing it to the libraries listed below
Sorting:
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 7 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆66Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- Fine-tuning and distillation workflow for pretrained atomic potentials☆27Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- ASE interface for fully constant potential with VASP☆36Updated last year
- Python package to analyse the structural dynamics of perovskites☆44Updated 2 months ago
- ☆55Updated last year
- Phonons from ML force fields☆23Updated 3 months ago
- ☆13Updated 11 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆86Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated this week
- ☆69Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated 2 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- ☆67Updated 6 months ago
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- ☆13Updated 3 weeks ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆90Updated last month
- ☆31Updated last month
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆49Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- ☆20Updated 11 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year