Alternatives and similar repositories for KymoKnot

Users that are interested in KymoKnot are comparing it to the libraries listed below

• noegroup / bgmol

  View on GitHub
  Molecular mechanics systems and simulation data
  ☆19Jun 3, 2024Updated last year
• jiangj-physchem / Atif

  View on GitHub
  ☆17Jun 12, 2022Updated 3 years ago
• DCM-UPB / SFG-spectra-tool

  View on GitHub
  This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…
  ☆12Jul 24, 2023Updated 2 years ago
• kayahans / qmc-dft-python

  View on GitHub
  Educational code for Density Functional Theory and Quantum Monte Carlo with Python
  ☆20Mar 29, 2019Updated 6 years ago
• ciankingston / mordred_descriptors

  View on GitHub
  ☆11Jan 5, 2022Updated 4 years ago
• luzihen / AIMD_Toolkit

  View on GitHub
  This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
  ☆11Apr 11, 2021Updated 4 years ago
• noid-group / BOCS

  View on GitHub
  Bottom-up Open-source Coarse-graining Software
  ☆21Aug 9, 2024Updated last year
• tkabenge / BiCrystal

  View on GitHub
  BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
  ☆13Nov 19, 2023Updated 2 years ago
• brucefan1983 / VASP-post-processing

  View on GitHub
  Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.
  ☆13Aug 15, 2020Updated 5 years ago
• rajeshrinet / pygl

  View on GitHub
  PyGL: statistical field theory in Python. github.com/rajeshrinet/pygl
  ☆28May 8, 2025Updated 9 months ago
• rochesterxugroup / DSGPM

  View on GitHub
  Deep Supervised Graph Partitioning Model
  ☆14Aug 3, 2021Updated 4 years ago
• henriasv / molecular-builder

  View on GitHub
  Builder for molecular systems
  ☆17Feb 3, 2026Updated 2 weeks ago
• mogroupumd / Topological_Analysis

  View on GitHub
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆14Jan 21, 2020Updated 6 years ago
• gregversteeg / esh_dynamics

  View on GitHub
  Hamiltonian Dynamics with Non-Newtonian Momentum for Rapid Sampling
  ☆36Nov 5, 2021Updated 4 years ago
• pyscal / pyscal

  View on GitHub
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Sep 4, 2024Updated last year
• WRao96 / Materials-Studio-script

  View on GitHub
  perl script of Materials Studio
  ☆25Apr 23, 2023Updated 2 years ago
• glennklockwood / allen-tildesley

  View on GitHub
  Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…
  ☆18Sep 10, 2017Updated 8 years ago
• tummfm / relative-entropy

  View on GitHub
  Deep Coarse-grained Potentials via Relative Entropy Minimization
  ☆18Feb 22, 2023Updated 2 years ago
• compsciencelab / torchmd-exp

  View on GitHub
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆16Oct 9, 2023Updated 2 years ago
• JuliaMolSim / Libxc.jl

  View on GitHub
  Julia bindings to the libxc library for exchange-correlation functionals
  ☆25Feb 5, 2026Updated last week
• ericchansen / q2mm

  View on GitHub
  Quantum to Molecular Mechanics (Q2MM)
  ☆22Mar 12, 2023Updated 2 years ago
• cmelab / GIXStapose

  View on GitHub
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆19Jan 19, 2026Updated 3 weeks ago
• SPOCKnots / pyknotid

  View on GitHub
  A Python package for analysing knots and links, in space-curves or from standard topological notations
  ☆47Feb 19, 2023Updated 2 years ago
• ibayashi-hikaru / allegro-legato

  View on GitHub
  Robust NN MD simulator
  ☆21Aug 3, 2023Updated 2 years ago
• BioKT / MasterMSM

  View on GitHub
  Python package for generating Markov state models
  ☆17Jul 27, 2022Updated 3 years ago
• yyyu200 / SlabMaker

  View on GitHub
  Build slab models for crystal surfaces.
  ☆19Jul 29, 2020Updated 5 years ago
• refraction-ray / admc

  View on GitHub
  Infinite order automatic differentiation for Monte Carlo with unnormalized probability distribution
  ☆24Mar 24, 2023Updated 2 years ago
• danieljsharpe / DISCOTRESS

  View on GitHub
  🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains
  ☆27Jul 29, 2021Updated 4 years ago
• mcaroba / turbogap

  View on GitHub
  The TurboGAP code
  ☆21Jan 5, 2026Updated last month
• joaander / hoomd-blue

  View on GitHub
  ☆19Nov 26, 2022Updated 3 years ago
• kevinshen56714 / emc-pypi

  View on GitHub
  Python interface for Enhanced Monte Carlo (EMC)
  ☆23Jan 24, 2026Updated 3 weeks ago
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations

  View on GitHub
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆24Oct 18, 2019Updated 6 years ago
• compchem-cybertraining / Tutorials_CP2K

  View on GitHub
  Tutorials on CP2K calculations
  ☆62Dec 16, 2021Updated 4 years ago
• kyonofx / MDsim

  View on GitHub
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆115Oct 30, 2024Updated last year
• kjappelbaum / ml_molsim

  View on GitHub
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Jan 16, 2024Updated 2 years ago
• MDAnalysis / membrane-curvature

  View on GitHub
  MDAnalysis tool to calculate membrane curvature.
  ☆35Jul 25, 2025Updated 6 months ago
• rjdkmr / gmx_clusterByFeatures

  View on GitHub
  Features Based Conformational Clustering of MD trajectories. See details at:
  ☆10Nov 20, 2025Updated 2 months ago
• adguerra / LAMMPSStructures

  View on GitHub
  Creating elastic structures using LAMMPS
  ☆12Jan 30, 2023Updated 3 years ago
• n-gao / pesnet

  View on GitHub
  Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…
  ☆32Jun 14, 2024Updated last year