PabloPiaggi / EnvironmentFinderLinks
Tool for finding atomic environments in crystal structures
☆21Updated last month
Alternatives and similar repositories for EnvironmentFinder
Users that are interested in EnvironmentFinder are comparing it to the libraries listed below
Sorting:
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- ☆67Updated 2 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- ☆44Updated 5 years ago
- ☆17Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- zeo++ fork of the LSMO☆15Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- ☆30Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A... M... L...☆50Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 6 months ago
- An interactive viewer☆14Updated 5 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- ☆17Updated 4 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆16Updated 3 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆22Updated 2 years ago