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:
- A Python script for rendering cube files generated by Psi4☆17Updated 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 …☆15Updated 10 months ago
- ☆26Updated last month
- Fast continuum solvation based on domain decomposition☆23Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- Tracking citations of atomistic simulation engines☆23Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- Scripts for using pymol together with quantum chemistry programs☆18Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- 2017-09-26 Linux source.☆14Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆23Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 5 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 9 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆48Updated last year