psn417 / nep_makerLinks
☆12Updated 7 months ago
Alternatives and similar repositories for nep_maker
Users that are interested in nep_maker are comparing it to the libraries listed below
Sorting:
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Quick tools for materials chemistry☆19Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆22Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 2 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 4 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 6 months ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 10 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Updated last year
- Interfacial Phonon code☆28Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated last week
- Phonons from ML force fields☆23Updated 4 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated last month
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- ☆19Updated 4 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last month
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago