Cascella-Group-UiO / HyMDLinks
Massively parallel hybrid particle-field molecular dynamics in Python.
☆29Updated last year
Alternatives and similar repositories for HyMD
Users that are interested in HyMD are comparing it to the libraries listed below
Sorting:
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- ☆61Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated 2 weeks ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 6 months ago
- Plots IR spectra from from ORCA output files☆22Updated last year
- A tiny package to compute the dynamics of stochastic and molecular simulations☆31Updated 2 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- The architector python package - for 3D metal complex design. C22085☆76Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated last year
- Computational Chemistry Input Generator☆50Updated 3 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- The future of Packmol☆40Updated last month
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated last month
- A Python implementation of the direct MaxFlux method for transition state search☆34Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated last week
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 2 weeks ago