ferchault / APDFTLinks
APDFT calculates quantumchemical results for many molecules at once.
☆14Updated 2 years ago
Alternatives and similar repositories for APDFT
Users that are interested in APDFT are comparing it to the libraries listed below
Sorting:
- ☆26Updated this week
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- Fast continuum solvation based on domain decomposition☆24Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Tracking citations of atomistic simulation engines☆24Updated this week
- Make better chemistry documentation!☆15Updated 9 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 7 months ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A software for automating materials science computations☆31Updated 3 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- Scripts for using pymol together with quantum chemistry programs☆18Updated last year
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆22Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- rNets: A standalone package to visualize reaction networks☆16Updated 10 months ago
- Computational chemistry with free and open source software☆17Updated 3 years ago