MDAnalysis / transport-analysisLinks
A Python package to compute and analyze transport properties.
☆16Updated 6 months ago
Alternatives and similar repositories for transport-analysis
Users that are interested in transport-analysis are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆55Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- ☆52Updated 3 years ago
- ☆28Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated last week
- ☆15Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Repository for material from the 2020 MC/MD Summer Workshop☆14Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- Gromacs Topology Files for common Ionic Liquids☆23Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Molecular simulation toolkit☆19Updated 4 months ago
- ☆25Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- Automated calculation of cavity in molecular cages☆23Updated last month
- tmQM dataset files☆63Updated 10 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- ☆31Updated 2 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated last month
- MACE-OFF23 models☆59Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago