angeloziletti / ai4materialsLinks
Deep learning for crystal-structure recognition and analysis of atomic structures
☆42Updated last year
Alternatives and similar repositories for ai4materials
Users that are interested in ai4materials are comparing it to the libraries listed below
Sorting:
- Generate random alloys and compute various properties☆64Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 3 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Tutorials for using the pymatgen library☆64Updated 7 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 3 weeks ago
- A code to compute the radial distribution function☆21Updated 6 years ago
- ☆73Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆26Updated 10 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Generating Deep Potential with Python☆71Updated last week
- high dimensional neural network potential☆22Updated 3 years ago
- Inverse Design of Materials by Multi-objective Differential Evolution☆50Updated 6 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- ☆17Updated 8 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- ☆45Updated 7 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Grand canonical optimization of grain boundary phases.☆31Updated 8 months ago
- MatDeepLearn for DOS prediction☆26Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆17Updated 5 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated last week
- ☆22Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago