Alternatives and similar repositories for emc-pypi:

Users that are interested in emc-pypi are comparing it to the libraries listed below

• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• CMMRLab / LUNAR
  ☆28Updated last week
• zincware / rdkit2ase
  ☆10Updated this week
• mssm-labmmol / pypolybuilder
  ☆27Updated 3 years ago
• hendrikheinz / INTERFACE-force-field-and-surface-models
  A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
  ☆12Updated last year
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆16Updated this week
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆19Updated 4 months ago
• Iourarum / GOPY
  ☆27Updated 2 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆17Updated 2 years ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆24Updated 3 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 7 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆17Updated 4 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆50Updated last month
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆37Updated last week
• lcmd-epfl / cell2mol
  ☆26Updated 2 months ago
• nanogchen / polyGraft
  A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures
  ☆12Updated 11 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• mccg-pas / group-wiki
  ☆14Updated 2 years ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆18Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆43Updated this week
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last week
• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 5 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆11Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆36Updated 7 months ago