jhaens / amaceing_toolkitLinks
A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing and evaluation of these simulations.
☆24Updated this week
Alternatives and similar repositories for amaceing_toolkit
Users that are interested in amaceing_toolkit are comparing it to the libraries listed below
Sorting:
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated 2 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Phonons from ML force fields☆23Updated 6 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 10 months ago
- This GitHub repository contains additional information supporting published manuscripts☆19Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- ☆16Updated 3 months ago
- ☆45Updated 7 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Updated last year
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 6 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Visualize vibrational modes from VASP calculations☆45Updated 11 months ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- ML potentials via transfer learning☆24Updated 3 weeks ago