faccts / orca-external-toolsLinks
This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
☆23Updated last week
Alternatives and similar repositories for orca-external-tools
Users that are interested in orca-external-tools are comparing it to the libraries listed below
Sorting:
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Tracking citations of atomistic simulation engines☆23Updated this week
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- Fast continuum solvation based on domain decomposition☆23Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated this week
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- ☆17Updated 8 months ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months 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 4 months ago
- ☆26Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- ☆60Updated this week
- ☆25Updated 8 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated this week
- Computational Chemistry Input Generator☆48Updated 8 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month