zincware / MDSuiteLinks
A post-processing engine for particle simulations
☆46Updated 4 months ago
Alternatives and similar repositories for MDSuite
Users that are interested in MDSuite are comparing it to the libraries listed below
Sorting:
- Python Suite for Advanced General Ensemble Simulations☆93Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- eChem: Jupyter book on theoretical chemistry☆110Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆147Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- Molecular structure optimizer☆128Updated 3 years ago
- Python Library for Automating Molecular Simulations☆87Updated 2 weeks ago
- ☆61Updated 5 months ago
- ORCA Python Interface☆105Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- scalable molecular simulation☆138Updated 2 months ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 3 weeks ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 10 months ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated this week
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆85Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆48Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated 3 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Computing representations for atomistic machine learning☆74Updated last month
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆47Updated 2 weeks ago
- python simulation interface for molecular modeling☆101Updated 3 years ago
- A Python library for building atomic neural networks☆121Updated 2 weeks ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago