LePingKYXK / Velocity-ACFLinks
Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
☆26Updated 2 years ago
Alternatives and similar repositories for Velocity-ACF
Users that are interested in Velocity-ACF are comparing it to the libraries listed below
Sorting:
- A... M... L...☆50Updated 3 years ago
- ☆42Updated 7 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- ☆67Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 8 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆93Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆66Updated 2 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆55Updated last month
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 9 months ago
- ☆13Updated 2 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- ☆89Updated 9 months ago
- ☆60Updated 8 months ago
- ☆89Updated 3 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆35Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- ☆60Updated 4 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Visualize vibrational modes from VASP calculations☆42Updated 7 months ago
- Metadynamics code on the G-space.☆15Updated 3 years ago