theochem / AtomDBLinks
An Extended Periodic Table of Neutral and Charged Atomic Species
☆23Updated 3 weeks ago
Alternatives and similar repositories for AtomDB
Users that are interested in AtomDB are comparing it to the libraries listed below
Sorting:
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Computational Chemistry Input Generator☆48Updated 9 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 3 weeks ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 4 months ago
- Basis set optimization library for quantum chemistry☆35Updated last month
- optking: A molecular geometry optimization program☆23Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated this week
- A simple cube file viewer based on pythreejs☆24Updated last year
- Geometrical Counter-Poise Correction☆11Updated 8 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 weeks ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- GMTKN test sets in python☆11Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- Open Source Exascale Computational Chemistry Software☆26Updated last week
- Introduction to Quantum Mechanics for Chemists☆39Updated 4 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- Fast continuum solvation based on domain decomposition☆23Updated this week
- molecular point group symmetry lib☆11Updated 8 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 3 weeks ago
- Plots IR spectra from from ORCA output files☆21Updated 10 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 6 months ago