nomad-coe / electronic-parsersLinks
☆23Updated last week
Alternatives and similar repositories for electronic-parsers
Users that are interested in electronic-parsers are comparing it to the libraries listed below
Sorting:
- Library for Crystal Symmetry in Rust☆58Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆44Updated this week
- LAMMPS plugin for AiiDA☆25Updated last week
- A Basic Symmetry Module (Python)☆17Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- 2017-09-26 Linux source.☆18Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Open Computational Chemistry in C++☆20Updated last week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 months ago
- Phonons for AiiDA☆20Updated last month
- Many-body dispersion library☆56Updated last year
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 5 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆25Updated 10 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month