chrisjsewell / ipymdLinks
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
Sorting:
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated 2 months ago
- Python utility functions for the analysis of diffusion in molecular dynamics simulation trajectories.☆16Updated 3 years ago
- ase interface for Quantum Espresso☆22Updated 4 years 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…☆20Updated 5 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Tracking citations of atomistic simulation engines☆21Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆42Updated last year
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Python toolkit for molecular dynamics analysis☆29Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 3 weeks ago
- ☆20Updated last week
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- LAMMPS configuration files☆13Updated 8 years ago
- Many-body dispersion library☆55Updated 8 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated last week
- Python wrapper for packmol molecule packing program☆11Updated 9 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 10 months ago
- Tool for finding atomic environments in crystal structures☆21Updated last month
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago