grimme-lab / numsa
Solvent accessible surface area calculation
☆17Updated 2 weeks ago
Alternatives and similar repositories for numsa:
Users that are interested in numsa are comparing it to the libraries listed below
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- ☆16Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Computational chemistry benchmark data sets for non-covalent interactions☆27Updated 2 months ago
- Gromacs topology template generator☆15Updated 3 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆15Updated this week
- Fast continuum solvation based on domain decomposition☆22Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆37Updated last week
- Modular computation tool chain library☆17Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- Electronegativity equilibration model for atomic partial charges☆15Updated last week
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated this week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆17Updated 11 months ago
- ☆11Updated 10 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- Python program for aggregation and reaction☆21Updated 5 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- optking: A molecular geometry optimization program☆23Updated last month
- Computational Chemistry Input Generator☆43Updated 4 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated last month
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago