nomad-coe / electronic-parsers
☆19Updated this week
Related projects ⓘ
Alternatives and complementary repositories for electronic-parsers
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆35Updated last week
- Tracking citations of atomistic simulation engines☆19Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆21Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆17Updated 4 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated 3 weeks ago
- ☆31Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆23Updated 9 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 5 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- optking: A molecular geometry optimization program☆21Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆21Updated 6 months ago
- Hartree-Fock Python☆17Updated last year
- ☆13Updated 3 years ago
- Official Repository of the Optados code☆21Updated this week
- ☆24Updated last week
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆17Updated 3 weeks ago
- Learning Machine Learning☆15Updated last year
- AiiDA plugin for Gaussian quantum chemistry software☆11Updated 2 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week