Alternatives and similar repositories for SMolSAT:

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

• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆17Updated 3 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated last year
• Iourarum / GOPY
  ☆26Updated 2 years ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• initqp / somd
  Molecular dynamics package designed for the SIESTA DFT code.
  ☆14Updated 3 weeks ago
• hityingph / supporting-info
  This GitHub repository contains additional information supporting published manuscripts
  ☆16Updated 4 months ago
• joeyelk / MD-Structure-Factor
  Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories
  ☆16Updated 5 years ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆11Updated 2 years ago
• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• bussilab / crescale
  ☆11Updated last year
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆11Updated 6 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆24Updated 9 months ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆16Updated 7 months ago
• 999938825 / easyvasp
  高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）
  ☆12Updated 3 years ago
• JE1314 / LAMMPS_builder
  Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab
  ☆10Updated last year
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆16Updated 2 years 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…
  ☆17Updated 2 years ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆18Updated 2 months ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 7 years ago
• hello-arun / tutorials
  Tutorials of codes such as VASP, Quantum Espresso and Lammps
  ☆12Updated 2 weeks ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆37Updated 2 years ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆15Updated last year
• chkunkel / projection_viewer
  An interactive viewer
  ☆13Updated 4 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆22Updated 3 years ago
• mholmboe / atom
  Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems
  ☆19Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆21Updated 7 months ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago