LAMMPS plugins for thermal conductivity and density of states calculation
☆50Mar 9, 2019Updated 6 years ago
Alternatives and similar repositories for ThermalTools
Users that are interested in ThermalTools are comparing it to the libraries listed below
Sorting:
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Dec 13, 2024Updated last year
- A wrapper for many computational codes of thermal conductivity☆27Jul 6, 2022Updated 3 years ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Jan 9, 2026Updated last month
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆31Dec 25, 2021Updated 4 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 6, 2026Updated 3 weeks ago
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆36Jul 18, 2020Updated 5 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Jan 21, 2021Updated 5 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Sep 4, 2025Updated 5 months ago
- Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity☆17Aug 18, 2020Updated 5 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Feb 2, 2026Updated last month
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Jul 18, 2020Updated 5 years ago
- Code to analyze molecular dynamics trajectory☆18Nov 13, 2024Updated last year
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆28Feb 8, 2020Updated 6 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 5 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Nov 9, 2021Updated 4 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Feb 11, 2021Updated 5 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally,…☆13Jul 29, 2022Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆90Nov 5, 2025Updated 3 months ago
- Phonon anharmonicity analysis from molecular dynamics☆136Oct 2, 2025Updated 4 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆29Jul 28, 2025Updated 7 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…☆14Nov 14, 2025Updated 3 months ago
- ☆14Jul 7, 2016Updated 9 years ago
- LAMMPS plugin for AiiDA☆27Updated this week
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- A code to simulate linearized phonon transport☆15May 7, 2017Updated 8 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 5 months ago
- Non-equilibrium green's function method☆17Nov 26, 2015Updated 10 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Nov 12, 2021Updated 4 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆33Jan 6, 2026Updated last month
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 3 months ago
- This is a GPU optimized version of ShengBTE.☆19Oct 3, 2024Updated last year