Alternatives and similar repositories for SMolSAT

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

• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆14Updated 3 years ago
• Iourarum / GOPY
  ☆30Updated 2 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆66Updated 2 weeks ago
• tommason14 / modified_polymatic
  ☆16Updated 3 years ago
• JE1314 / LAMMPS_builder
  Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab
  ☆11Updated 6 months ago
• CMMRLab / LUNAR
  ☆48Updated this week
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆14Updated 2 years ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 8 years ago
• simongravelle / atb2lammps
  Convert files from the ATB repository to LAMMPS format
  ☆22Updated 2 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• joeyelk / MD-Structure-Factor
  Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories
  ☆17Updated 5 years ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆19Updated 2 months ago
• mholmboe / atom
  Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems
  ☆21Updated 5 months ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• yiming-xu / LAMMPS_Simulation
  Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
  ☆30Updated 6 years ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 8 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• palmergroupUH / Order_Parameters_Library
  A Python/Fortran order parameter analysis library
  ☆12Updated 4 years ago
• bussilab / crescale
  ☆14Updated 2 years ago
• i-pi / tutorials-schools
  ☆18Updated 4 years ago
• materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors
  Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…
  ☆12Updated 5 years ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆18Updated 2 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 7 months ago
• caneparesearch / kMCpy
  ☆27Updated 2 weeks ago
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆35Updated 3 weeks ago
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆27Updated 2 years ago
• mtap-research / data-repository
  Simulation data, analysis notebook, and codes to reproduce our work
  ☆11Updated 3 months ago