PHOTOX / ABINLinks
Multipurpose ab initio MD program.
☆10Updated 2 months ago
Alternatives and similar repositories for ABIN
Users that are interested in ABIN are comparing it to the libraries listed below
Sorting:
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 3 weeks ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆23Updated last month
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Generate isosurface from density data☆13Updated 2 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆36Updated 3 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated 11 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Natural-orbital Functional based on PySCF☆10Updated 11 months ago
- Pythonic electronic structure theory.☆18Updated 2 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- ☆20Updated last year
- ☆12Updated 5 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 weeks ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated 7 months ago
- ☆23Updated this week
- SPMS table of pseudopotentials☆19Updated 2 years ago
- 2017-09-26 Linux source.☆14Updated 3 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Main repository for the CP-PAW code☆11Updated 7 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 6 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago