NaveenKaliannan / StructureFactorLinks
A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)
☆22Updated 4 years ago
Alternatives and similar repositories for StructureFactor
Users that are interested in StructureFactor are comparing it to the libraries listed below
Sorting:
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆18Updated last year
- ☆49Updated last week
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 6 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆43Updated 4 years ago
- ☆45Updated 5 years ago
- Files used in tutorials☆46Updated 5 years ago
- A Python/Fortran order parameter analysis library☆13Updated 4 years ago
- Tutorials on CP2K calculations☆60Updated 3 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 3 months ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated this week
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Updated last year
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆22Updated 2 weeks ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- ☆14Updated 6 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 4 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆31Updated 8 years ago
- Data Science for Materials Science☆66Updated last week
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago