SimonsGlass / GBAnalysisDataLinks
Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416
☆11Updated 6 years ago
Alternatives and similar repositories for GBAnalysisData
Users that are interested in GBAnalysisData are comparing it to the libraries listed below
Sorting:
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆11Updated 4 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 9 months ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆13Updated 3 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 7 months ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Embedding module for VASP and tools for its use.☆10Updated 6 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 9 months ago
- Creating elastic structures using LAMMPS☆12Updated 2 years ago
- Codes for translating structural defects to atomic properties☆14Updated 2 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Sparse Gaussian Process Potentials☆27Updated 5 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Unsupervised learning of structure in systems of interacting particles.☆14Updated last year
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Updated 2 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated this week
- A fully automated approach to determine the melting temperature of crystalline materials☆20Updated last year
- The TurboGAP code☆18Updated 2 months ago
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Updated last year
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated this week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 2 years ago
- Generate isosurface from density data☆13Updated 3 months ago
- ☆17Updated 3 months ago
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆11Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆13Updated 2 years ago