virtualzx-nad / pypackmolLinks
Python wrapper for packmol molecule packing program
☆12Updated 9 years ago
Alternatives and similar repositories for pypackmol
Users that are interested in pypackmol are comparing it to the libraries listed below
Sorting:
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆16Updated last week
- ☆26Updated this week
- ☆23Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- ☆26Updated 9 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆20Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last month
- MLP training for molecular systems☆49Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- ☆36Updated 6 months ago
- Automated reaction pathway search for gas-phase molecules☆57Updated 3 months ago
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- ☆60Updated 3 weeks ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- ☆14Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last month
- rNets: A standalone package to visualize reaction networks☆16Updated 9 months ago
- Tracking citations of atomistic simulation engines☆23Updated 3 weeks ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year