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…☆16Nov 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 7 months ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Sep 22, 2026Updated 3 weeks 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.
- Polarisable force field for ionic liquids☆20Apr 16, 2026Updated 6 months ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated last year
- Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.☆28Aug 24, 2026Updated last month
- 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☆24Mar 6, 2026Updated 7 months ago
- Template of molecule for LAMMPS☆12May 11, 2024Updated 2 years ago
- A unified platform for theoretical and computational chemists☆18Feb 7, 2026Updated 8 months ago
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆39May 17, 2026Updated 5 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Computational chemistry with free and open source software☆20Feb 2, 2022Updated 4 years ago
- Python library to determine the point group of molecular geometries☆13Aug 23, 2026Updated last month
- The source code for "MG-BERT: Multi-Graph Augmented BERT for Masked Language Modeling" paper (NAACL 2021, TextGraphs-15).☆12Jun 11, 2021Updated 5 years ago
- 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☆16Nov 30, 2025Updated 10 months ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆15Sep 21, 2026Updated 3 weeks ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 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.
- Fortran and Python library to predict material interface structures☆22Jul 3, 2026Updated 3 months ago
- Tools for machine learnt interatomic potentials☆51Oct 7, 2026Updated last week
- Non-linear Schrodinger Equation Solver☆13Updated this week
- 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
- 无刷小风扇☆27Jan 20, 2022Updated 4 years ago
- A python package to represent data using musical notes.☆12Dec 31, 2020Updated 5 years ago
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆16May 26, 2026Updated 4 months ago
- Tool to build force field input files for molecular simulation☆209Apr 1, 2026Updated 6 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.
- Many-Body Perturbation solvers for Green project☆17Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 9 months ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73Sep 12, 2026Updated last month
- Terminal based crystal structure viewer☆16Jun 19, 2026Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 8 years ago