nomad-coe / electronic-parsersLinks
☆20Updated 3 weeks ago
Alternatives and similar repositories for electronic-parsers
Users that are interested in electronic-parsers are comparing it to the libraries listed below
Sorting:
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Tracking citations of atomistic simulation engines☆23Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆39Updated 2 weeks ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Phonon for AiiDA☆20Updated 2 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A Basic Symmetry Module (Python)☆17Updated 3 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Library for Crystal Symmetry in Rust☆52Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Official Repository of the Optados code☆22Updated 3 months ago
- 2017-09-26 Linux source.☆14Updated 3 years ago
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 4 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆30Updated 3 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- LAMMPS plugin for AiiDA☆25Updated this week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 4 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year