sfalmo / NeuralDFT
Neural functional theory for inhomogeneous fluids: Fundamentals and applications
☆8Updated 2 months ago
Alternatives and similar repositories for NeuralDFT:
Users that are interested in NeuralDFT are comparing it to the libraries listed below
- A Python/Fortran order parameter analysis library☆12Updated 4 years ago
- ☆43Updated 4 years ago
- ☆34Updated 3 weeks ago
- ☆14Updated 6 years ago
- ☆17Updated 2 years ago
- CmuMD implementation for PLUMED2☆16Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- ☆22Updated last week
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago
- ☆37Updated 2 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 3 months ago
- Neural functional theory for inhomogeneous fluids - Tutorial☆13Updated 6 months ago
- ☆12Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated 3 weeks ago
- ☆27Updated 2 years ago
- Personal functions for making Pyplot Python figures☆17Updated 7 months ago
- LAMMPS input from lammpstutorials.github.io☆42Updated 3 weeks ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 2 weeks ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆34Updated this week
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆21Updated this week
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- GROMACS input files☆19Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- ☆11Updated 2 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last month
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago