berquist / chargemolLinks
2017-09-26 Linux source.
☆13Updated 3 years ago
Alternatives and similar repositories for chargemol
Users that are interested in chargemol are comparing it to the libraries listed below
Sorting:
- Quick tools for materials chemistry☆17Updated last year
- ☆20Updated last year
- Random symmetric initialization of crystals☆21Updated 7 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- Phonons from ML force fields☆21Updated 2 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- machine learning interatomic potentials aiida plugin☆9Updated last month
- ☆17Updated 4 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last month
- Tracking citations of atomistic simulation engines☆21Updated last month
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- ☆19Updated 6 months ago
- An interactive viewer☆14Updated 5 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated last month
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆18Updated last year
- Tools for machine learnt interatomic potentials☆29Updated this week
- zeo++ fork of the LSMO☆15Updated 2 years ago
- ☆26Updated 2 weeks ago
- A collection of tools I created related to the molecular simulations package RASPA.☆10Updated last year
- ☆16Updated last month