Alternatives and similar repositories for crescale

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

• Iourarum / GOPY
  ☆30Updated 2 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆15Updated 9 months ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆13Updated 3 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• yuanyue-liu-group / CP-MACE
  ☆31Updated 2 weeks ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆69Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• i-pi / tutorials-schools
  ☆18Updated 4 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆14Updated 2 years ago
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆34Updated last week
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆65Updated last week
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• initqp / somd
  Molecular dynamics package designed for the SIESTA DFT code.
  ☆17Updated last month
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 6 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆30Updated this week
• BingqingCheng / LES-BEC
  ☆13Updated 3 months ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆19Updated last year
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆18Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 7 years ago
• bio-phys / cnt-gaff
  Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…
  ☆23Updated 5 years ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated 10 months ago
• simongravelle / pyplot-perso
  Personal functions for making Pyplot Python figures
  ☆18Updated last year
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆54Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago