☆17Feb 12, 2026Updated 8 months ago
Alternatives and similar repositories for VACF_PDOS
Users that are interested in VACF_PDOS 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 repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- 'Discovery and recovery of crystalline materials with property-conditioned transformers' Zoo☆20Oct 13, 2026Updated 2 weeks ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆37Dec 13, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆107Updated this week
- ☆28Jun 23, 2024Updated 2 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆31Jan 4, 2026Updated 9 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Mar 22, 2026Updated 7 months ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆12Apr 11, 2021Updated 5 years ago
- ☆13Jan 13, 2025Updated last year
- Concentric Approximation - Non-adiabatic Coupling☆28Mar 9, 2026Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- patch the software with new glibc on old linux system☆13Dec 18, 2025Updated 10 months ago
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 4 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆79Feb 28, 2024Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆32Sep 8, 2024Updated 2 years ago
- 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.
- ABACUS开源软件的中文用户文档☆54Jul 31, 2026Updated 3 months ago
- Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal …☆15Jun 28, 2024Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- "No non-poetic account of reality can be complete." ― John Myhill☆14Nov 18, 2019Updated 6 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆59Oct 18, 2026Updated 2 weeks ago
- Two-temperature model (TTM) parameters (G, Ce, K) calculated with XTANT-3☆16Nov 30, 2025Updated 11 months ago
- ☆49Jul 6, 2018Updated 8 years ago
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆17Aug 12, 2022Updated 4 years ago
- Digital Standard Cells based SAR ADC☆15Aug 5, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- An offline corepresentation database and tool set for 1651 magnetic space groups.☆15Mar 23, 2023Updated 3 years ago
- Material for the hands-on sessions of the ICTP-MARVEL College (Trieste, June 1-12 2026)☆22Jun 11, 2026Updated 4 months ago
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc…☆15Jul 15, 2026Updated 3 months ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆16Nov 27, 2023Updated 2 years ago
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Oct 26, 2026Updated last week
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago