A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]
☆46Sep 4, 2025Updated 9 months ago
Alternatives and similar repositories for sportran
Users that are interested in sportran are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆142Apr 14, 2026Updated last month
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆29Feb 8, 2020Updated 6 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 3 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆52Mar 9, 2019Updated 7 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 6 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆34Dec 13, 2024Updated last year
- Code to analyze molecular dynamics trajectory☆18Nov 13, 2024Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆119Jun 1, 2026Updated last week
- Tools for phase field crystal modeling of two-dimensional materials.☆20Oct 27, 2019Updated 6 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- A software for automating materials science computations☆38Apr 20, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆12Apr 14, 2026Updated last month
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 6 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Geometric analysis of crystal structures☆16Jun 16, 2022Updated 3 years ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Library for computing anisotropy extension to SOAP descriptors☆11Updated this week
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Updated this week
- Public releases of the NeuralIL differentiable neural-network force field☆14Sep 10, 2024Updated last year
- AiiDA Web API for data queries and workflow management.☆11Jun 1, 2026Updated last week
- The TurboGAP code☆21May 29, 2026Updated last week
- Tracking citations of atomistic simulation engines☆27Apr 18, 2026Updated last month
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆15Aug 16, 2019Updated 6 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆38May 19, 2026Updated 3 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22May 7, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Anharmonic Lattice Dynamics☆186May 29, 2026Updated last week
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 2 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆75Feb 28, 2024Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 9 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week