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:
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆48Updated last year
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- ARC - Automatic Rate Calculator☆46Updated 2 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- ☆23Updated 2 weeks ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- Many-body dispersion library☆56Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated last week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated last week
- Tracking citations of atomistic simulation engines☆26Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 months ago
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- A tool for performing post-processing of lammps log files☆13Updated 4 years ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆29Updated 2 years ago