usnistgov / pyPRISMLinks
A framework for conducting polymer reference interaction site model (PRISM) calculations
☆44Updated 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
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆84Updated this week
- ARC - Automatic Rate Calculator☆46Updated last week
- python simulation interface for molecular modeling☆99Updated 3 years ago
- A Benchmark Implementation of COSMO-SAC☆70Updated 4 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 5 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆38Updated this week
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- Automated reaction pathway search for gas-phase molecules☆59Updated this week
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- ☆61Updated 3 months ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 months ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- Supplementary scripts for Z1+ users☆15Updated 3 weeks ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- Playmol is a(nother) software for building molecular models☆19Updated 2 years ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated 2 weeks ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 3 months ago