danieljsharpe / DISCOTRESSLinks
π¦ DISCOTRESS π¦ is a software package to simulate and analyse the dynamics on arbitrary Markov chains
β27Updated 4 years ago
Alternatives and similar repositories for DISCOTRESS
Users that are interested in DISCOTRESS are comparing it to the libraries listed below
Sorting:
- Algorithms for fast alignment of structures in finite and periodic systems.β14Updated 3 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-bβ¦β44Updated last month
- Learning free energy landscapes using artificial neural networksβ14Updated 8 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.β23Updated 2 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"β16Updated 4 years ago
- kinetic isotope effect prediction with Gaussianβ17Updated 2 years ago
- Builder for molecular systemsβ17Updated 9 months ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equationsβ21Updated 2 months ago
- A modular electronic structure theory codeβ21Updated 7 years ago
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ15Updated 2 years ago
- A framework for conducting polymer reference interaction site model (PRISM) calculationsβ45Updated 4 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentialsβ40Updated 3 years ago
- βοΈπ Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.β61Updated 3 weeks ago
- A package for density functional approximation using machine learning.β27Updated 5 years ago
- Count rings in a undirected graph.β18Updated 2 years ago
- Nudged-Elastic Band implementation in pythonβ25Updated 9 years ago
- Implementation of a machine learned density functionalβ36Updated last year
- polygon (ring network) discovery from XYZ filesβ10Updated 9 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipeβ22Updated 2 weeks ago
- Amons-based quantum machine learning for quantum chemistryβ25Updated 2 months ago
- A software package to identify and locate knots in polymersβ14Updated 3 years ago
- Sparse Linear Regression Modelsβ19Updated this week
- Python-based library for working with computational chemistry filesβ21Updated 2 months ago
- Julia Bindings for Atomic Simulation Environmentβ38Updated 5 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.β35Updated 3 years ago
- Electronegativity equilibration model for atomic partial chargesβ21Updated last month
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquidsβ35Updated 3 years ago
- A dissipative particle dynamics (DPD) project.β11Updated 2 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.β22Updated 2 years ago
- plug-n-play black box optimizer for high-throughput computingβ51Updated 2 years ago