usnistgov / pyPRISMLinks
A framework for conducting polymer reference interaction site model (PRISM) calculations
☆42Updated 4 years ago
Alternatives and similar repositories for pyPRISM
Users that are interested in pyPRISM are comparing it to the libraries listed below
Sorting:
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆35Updated this week
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- ARC - Automatic Rate Calculator☆46Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- MolMod is a collection of molecular modelling tools for python.☆59Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last month
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated 2 weeks ago
- ☆60Updated 3 weeks ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last month
- ASE density-functional tight-binding calculator☆67Updated 6 months ago
- A Benchmark Implementation of COSMO-SAC☆65Updated last month
- Automated reaction pathway search for gas-phase molecules☆57Updated 3 months ago
- ☆45Updated 5 years ago
- python simulation interface for molecular modeling☆96Updated 3 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated 2 weeks ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated last week
- A Computational Chemistry DataBase☆41Updated 4 years ago