lab-cosmo / sketchmapLinks
Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
☆46Updated 10 months ago
Alternatives and similar repositories for sketchmap
Users that are interested in sketchmap are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆56Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- MLP training for molecular systems☆52Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- ☆60Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Python Library for Automating Molecular Simulations☆84Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 9 months ago
- tmQM dataset files☆53Updated 5 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆28Updated 3 years ago
- ORCA Python Interface☆80Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 2 months ago
- ☆86Updated last year
- Automated calculation of cavity in molecular cages☆21Updated 5 months ago