Alternatives and similar repositories for molpy

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

• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆46Updated last week
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 4 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆51Updated 2 years ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆22Updated 5 months ago
• WilmerLab / mofun
  ☆22Updated 2 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
  ☆38Updated last month
• junminchen / PhyNEO
  For advanced physics-driven combined with neural network enhancement force field.
  ☆12Updated 2 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆12Updated 7 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆18Updated 2 years ago
• cc-ats / mlp_tutorial
  ☆27Updated 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…
  ☆33Updated 6 years ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆16Updated 7 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆31Updated 2 years ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆19Updated last year
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 4 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆35Updated last year
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆18Updated this week
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated last month
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆59Updated last week
• digital-chemistry-laboratory / multiwfn-mac-build
  A build recipe for Multiwfn on MacOS
  ☆31Updated this week
• z-gong / mstk
  Molecular simulation toolkit
  ☆14Updated 3 weeks ago
• emleddin / pdbxyz-xyzpdb
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
  ☆14Updated 3 years ago
• GiovanniBussi / simplemd
  A simple Lennard-Jones molecular dynamics software
  ☆25Updated 10 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 8 months ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆19Updated last year
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week