Alternatives and similar repositories for HTPolyNet

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

• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• duartegroup / metallicious
  ☆17Updated last year
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated last week
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆21Updated last week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated 2 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 9 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆39Updated 2 years ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆18Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 7 years ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• samuelymei / freeenergy
  ☆41Updated last month
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 7 months ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 4 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆16Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆48Updated 8 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 4 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆91Updated last week
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago