chrisjsewell / ipymd
Analysis of Molecular Dynamics output in the IPython Notebook
☆10Updated 8 years ago
Alternatives and similar repositories for ipymd:
Users that are interested in ipymd are comparing it to the libraries listed below
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated 6 months ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- A Basic Symmetry Module (Python)☆16Updated 8 months ago
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆19Updated last month
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 2 weeks ago
- ☆19Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 10 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 7 months ago
- Automatically exported from code.google.com/p/elba-lammps☆19Updated 9 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 10 months ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Resources for teaching quantum chemistry courses in Bonn☆36Updated 8 months ago
- Many-body dispersion library☆54Updated 4 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆63Updated 2 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- MDAnalysis wrapper around Packmol☆29Updated last year
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆14Updated 2 weeks ago
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- optking: A molecular geometry optimization program☆23Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 8 months ago
- A simple Lennard-Jones molecular dynamics software☆25Updated 7 months ago
- LAMMPS configuration files☆13Updated 8 years ago