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)
  ☆18Updated 2 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
  ☆36Updated 3 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• zincware / rdkit2ase
  ☆10Updated this week
• WilmerLab / mofun
  ☆20Updated last year
• lcmd-epfl / cell2mol
  ☆26Updated last week
• AmYingLi / GA4AMOEBA
  Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
  ☆11Updated 6 years ago
• duartegroup / metallicious
  ☆16Updated 2 months ago
• ajaymur91 / CLIPS
  Fast estimation of ion-pairing for screening electrolytes
  ☆11Updated 2 years ago
• annekegh / mcdiff
  Monte Carlo method to obtain diffusion constants
  ☆7Updated 3 years ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆11Updated 2 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆11Updated 2 years ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆13Updated 3 years ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 3 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆47Updated 2 weeks ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆16Updated 5 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆15Updated 7 months ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 2 years ago
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆11Updated 6 months ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆23Updated 4 years ago
• noid-group / BOCS
  Bottom-up Open-source Coarse-graining Software
  ☆17Updated 5 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆15Updated 2 months ago
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 2 years ago
• Iourarum / GOPY
  ☆26Updated 2 years ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆17Updated this week
• RagnarB83 / QMprogram-tools
  Various scripts for quantum chemistry (mainly ORCA)
  ☆14Updated 2 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆18Updated 2 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 2 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆16Updated 2 years ago
• Allen-Tildesley / data
  Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…
  ☆14Updated 7 years ago