lab-cosmo / sketchmapLinks
Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
☆46Updated 8 months ago
Alternatives and similar repositories for sketchmap
Users that are interested in sketchmap are comparing it to the libraries listed below
Sorting:
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- Physical validation of molecular simulations☆56Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 10 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- MLP training for molecular systems☆47Updated last week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- Analyse Rotational Diffusion Tensor from MD Simulations☆18Updated 7 months ago
- ☆66Updated 5 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆58Updated 2 months ago
- Dihedral scanner with wavefront propagation☆34Updated last month
- tmQM dataset files☆53Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 6 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 10 years ago
- MACE-OFF23 models☆34Updated 4 months ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆15Updated 7 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago