cmelab / flowerMDLinks
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
☆18Updated this week
Alternatives and similar repositories for flowerMD
Users that are interested in flowerMD are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- ☆26Updated last week
- Depiction of Potential Energy Surfaces☆12Updated 7 months ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 6 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- ☆17Updated 7 months ago
- Flexible storage of chemical topology for molecular simulation☆59Updated last week
- ☆22Updated 2 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆58Updated last month
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated this week
- Let's benchmark quantum chemistry packages!☆21Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated 2 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 3 weeks ago
- Physical validation of molecular simulations☆56Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago