MaginnGroup / Cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
☆43Updated 11 months ago
Alternatives and similar repositories for Cassandra:
Users that are interested in Cassandra are comparing it to the libraries listed below
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 9 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated 2 weeks ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 8 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 3 weeks ago
- MDAnalysis wrapper around Packmol☆31Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- A... M... L...☆47Updated 3 years ago
- Sample molecular simulation workflows using a MoSDeF and community tools☆14Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 4 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆33Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 8 months ago
- ☆32Updated 3 months ago
- A set of tutorials to introduce new users to mBuild☆10Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 3 weeks ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- On-the-fly calculation of Transport Properties☆24Updated last year
- Force field for ionic liquids☆63Updated 8 months ago
- Automatically exported from code.google.com/p/elba-lammps☆19Updated 9 years ago