patonlab / pyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/output
☆17Updated 2 years ago
Alternatives and similar repositories for pyDFTD3:
Users that are interested in pyDFTD3 are comparing it to the libraries listed below
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Electronegativity equilibration model for atomic partial charges☆18Updated last week
- Learning Machine Learning☆14Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 2 weeks ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Tracking citations of atomistic simulation engines☆19Updated 2 weeks ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 4 months ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 11 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Python program for aggregation and reaction☆21Updated 6 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated 3 weeks ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated last month
- quantum chemistry common driver and databases☆16Updated 2 years ago
- Let's benchmark quantum chemistry packages!☆19Updated 4 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated 3 weeks ago