Alternatives and similar repositories for INTERFACE-force-field-and-surface-models

Users that are interested in INTERFACE-force-field-and-surface-models are comparing it to the libraries listed below

• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated 3 weeks ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆21Updated 4 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆39Updated 2 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆20Updated 2 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated 2 months ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 4 years ago
• velocirobbie / make-graphitics
  ☆44Updated 5 years ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆13Updated 2 years ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• annekegh / mcdiff
  Monte Carlo method to obtain diffusion constants
  ☆8Updated 3 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated 2 weeks ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆27Updated 4 years ago
• plumed / conda
  Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
  ☆11Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 2 years ago
• CMMRLab / LUNAR
  ☆41Updated this week
• JelfsMaterialsGroup / pywindow
  pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆13Updated 6 years ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆16Updated 2 months ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• tommason14 / modified_polymatic
  ☆13Updated 3 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆37Updated 2 weeks ago
• lab-cosmo / kernel-tutorials
  A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
  ☆23Updated last year
• MDAnalysis / transport-analysis
  A Python package to compute and analyze transport properties.
  ☆13Updated 10 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆40Updated last year
• Iourarum / GOPY
  ☆30Updated 2 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 8 months ago