A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function of the total dipole moment data (Dipole-ACF, or DACF). The total dipole moment data were generated from the CP2K ab initio molecular dynamics (AIMD) simulations.
☆21Jun 19, 2023Updated 3 years ago
Alternatives and similar repositories for Dipole-ACF
Users that are interested in Dipole-ACF 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 code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 3 years ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆15Nov 27, 2023Updated 2 years ago
- Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions☆15Mar 12, 2026Updated 4 months ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Updated this week
- 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.
- Polarisable force field for ionic liquids☆19Apr 16, 2026Updated 3 months ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated 9 months ago
- Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.☆28Apr 2, 2026Updated 3 months ago
- Calculation of the electron-phonon coupling parameter and heat capacities (i.e. all material-specific quantities required for a two-tempe…☆10Jan 24, 2022Updated 4 years ago
- A Python 3 script for cleaning up the PDB file☆11Dec 20, 2017Updated 8 years ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated 4 months ago
- Template of molecule for LAMMPS☆12May 11, 2024Updated 2 years ago
- Python library to determine the point group of molecular geometries☆13May 22, 2025Updated last year
- A unified platform for theoretical and computational chemists☆18Feb 7, 2026Updated 5 months 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.
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆39May 17, 2026Updated 2 months ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Updated this week
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 3 years ago
- Two-temperature model (TTM) parameters (G, Ce, K) calculated with XTANT-3☆15Nov 30, 2025Updated 7 months ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆14Jan 9, 2026Updated 6 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Tools for machine learnt interatomic potentials☆49Jul 18, 2026Updated last week
- Non-linear Schrodinger Equation Solver☆13Jul 21, 2026Updated last week
- 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.
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- Terminal based crystal structure viewer☆15Jun 19, 2026Updated last month
- A python package to represent data using musical notes.☆12Dec 31, 2020Updated 5 years ago
- Maximum-likelihood parameter estimation for terahertz time-domain spectroscopy☆12May 30, 2021Updated 5 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated last year
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆16May 26, 2026Updated 2 months ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Many-Body Perturbation solvers for Green project☆15Jul 13, 2026Updated 2 weeks ago
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 8 years ago
- PINY cleanup and new feature integration.☆13Dec 9, 2016Updated 9 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- A Python easy implementation of the Nelder-Mead method☆21Feb 2, 2018Updated 8 years ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- Tools to make git easier to use and to avoid the learning curve☆21Apr 3, 2019Updated 7 years ago