awlong / DiffusionMap
C++ implementation of the Diffusion Map, with Python bindings
☆10Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for DiffusionMap
- A HOOMD-blue component for soft matter simulations.☆21Updated last week
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated 8 months ago
- C++ Accelerated Python Diffusion Maps Library☆23Updated 6 years ago
- An extension to the MDAnalysis library providing support for dealing with structural ensembles. There is currently support for calculatin…☆13Updated 6 years ago
- Get access to our MD data files.☆25Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆30Updated 3 months ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Updated 7 years ago
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 6 months ago
- Learning free energy landscapes using artificial neural networks☆14Updated 6 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆76Updated 2 months ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 7 years ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Updated last year
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- A class for conversion between zmatrices and cartesian coordinates☆33Updated 4 years ago
- CHAP is a tool for the functional annotation of ion channel structures:☆20Updated 10 months ago
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 7 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆20Updated this week
- Julia utilities for reading in and analyzing Gromacs simulation results☆17Updated 4 years ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- Auto-differentiated descriptors using Enzyme☆12Updated last month
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- ☆11Updated 6 months ago
- Python bindings for TNG file format☆13Updated last week
- Molecular Visualization powered by Plotly☆15Updated 2 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…☆26Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆26Updated 2 months ago