whitead / ternviz
☆11Updated 10 months ago
Alternatives and similar repositories for ternviz:
Users that are interested in ternviz are comparing it to the libraries listed below
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Python program for aggregation and reaction☆21Updated 5 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- An automated framework for generating optimized partial charges for molecules☆34Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Make better chemistry documentation!☆14Updated 4 months ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆16Updated last week
- Computational chemistry benchmark data sets for non-covalent interactions☆27Updated 2 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Template-directed automatic generation of transition state structures.☆10Updated 8 years ago
- kinetic isotope effect prediction with Gaussian☆15Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- ☆16Updated 5 months ago
- References, presentations and other resources☆15Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- Computational Chemistry Input Generator☆43Updated 4 months ago
- molecular point group symmetry lib☆9Updated 3 months ago
- Mindless molecule generator in a Python package.☆22Updated last week