Chenghao-Wu / SMolSATLinks
SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
☆15Updated 10 months ago
Alternatives and similar repositories for SMolSAT
Users that are interested in SMolSAT are comparing it to the libraries listed below
Sorting:
- Code and examples to compute IR spectra from normal mode analysis☆14Updated 3 years ago
- ☆30Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- ☆45Updated 5 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆66Updated 2 weeks ago
- ☆16Updated 3 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 6 months ago
- ☆48Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 8 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 2 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆21Updated 5 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- A Python/Fortran order parameter analysis library☆12Updated 4 years ago
- ☆14Updated 2 years ago
- ☆18Updated 4 years ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter 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
- CmuMD implementation for PLUMED2☆18Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- ☆27Updated 2 weeks ago
- A Set of Tutorials for the LAMMPS Simulation Package☆35Updated 3 weeks ago
- 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
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 3 months ago