Alternatives and similar repositories for DOS-VACF-LAMMPS

Users that are interested in DOS-VACF-LAMMPS are comparing it to the libraries listed below

• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆15Updated 11 months ago
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆36Updated last month
• simongravelle / atb2lammps
  Convert files from the ATB repository to LAMMPS format
  ☆22Updated 2 months 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
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆26Updated last week
• BingqingCheng / MLP-highP-H
  ☆17Updated 4 years 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
• drinwater / Nudged-Elastic-Band-Tutorial
  A simple walkthrough and template for NEB runs on VASP.
  ☆18Updated 3 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated last week
• Iourarum / GOPY
  ☆30Updated 2 years ago
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆16Updated 7 months ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• itamblyn / scripts
  ☆18Updated 7 years ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆21Updated last month
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated this week
• lanl / LAVA
  Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …
  ☆17Updated 3 years ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆28Updated 4 years ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• i-pi / tutorials-schools
  ☆19Updated 4 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆29Updated 2 years ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆21Updated 2 years ago
• zhangylch / EANN
  ☆19Updated 3 years ago
• joeyelk / MD-Structure-Factor
  Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories
  ☆17Updated 5 years ago