awlong / DiffusionMapLinks
C++ implementation of the Diffusion Map, with Python bindings
☆10Updated 8 years ago
Alternatives and similar repositories for DiffusionMap
Users that are interested in DiffusionMap are comparing it to the libraries listed below
Sorting:
- C++ Accelerated Python Diffusion Maps Library☆23Updated 7 years ago
- A HOOMD-blue component for soft matter simulations.☆25Updated last week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- An extension to the MDAnalysis library providing support for dealing with structural ensembles. There is currently support for calculatin…☆16Updated 7 years ago
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆27Updated 5 years ago
- A primer on statistical mechanics for biochemists☆48Updated 3 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- molecular point group symmetry lib☆13Updated last year
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Learning free energy landscapes using artificial neural networks☆14Updated 8 years ago
- kinetic isotope effect prediction with Gaussian☆17Updated 2 years ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- Generate NSF Collaborators and Other Affiliations Information from your publications☆28Updated 5 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated last year
- ☆35Updated 2 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 9 years ago
- Statistical models for biomolecular dynamics☆160Updated 4 years ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 9 years ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Updated 9 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 months ago
- Winter is coming...☆13Updated 6 years ago
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆26Updated 4 years ago
- How to analyze molecular dynamics data with PyEMMA☆82Updated 6 years ago