pdebuyl-lab / tidynamicsLinks
A tiny package to compute the dynamics of stochastic and molecular simulations
☆31Updated 2 years ago
Alternatives and similar repositories for tidynamics
Users that are interested in tidynamics are comparing it to the libraries listed below
Sorting:
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- A library that enables code interoperability via the MolSSI Driver Interface.☆34Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- MDAnalysis wrapper around Packmol☆36Updated 2 years ago
- ☆61Updated 6 months ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- ORCA Python Interface☆108Updated last week
- MLP training for molecular systems☆55Updated last month
- ☆11Updated last year
- Physical validation of molecular simulations☆57Updated 2 weeks ago
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆153Updated last month
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- Flexible storage of chemical topology for molecular simulation☆67Updated last week
- A fully featured ASE calculator for xTB☆22Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- code for single-ended and double-ended molecular GSM☆64Updated last month