NequIP is a code for building E(3)-equivariant interatomic potentials
-
Updated
Oct 11, 2024 - Python
NequIP is a code for building E(3)-equivariant interatomic potentials
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Python tool to manipulate Gaussian cube files
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Toolkit using the Atomistic Simulation Environment (ASE)
A cookbook wtih recipes for atomic-scale modeling of materials and molecules
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Grand canonical optimization of grain boundary phases.
Input file writers and output file readers for the density functional theory code CASTEP.
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
Build atomistic structures such as grain boundaries with Python
A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.
A python interface for SIMPSON
Add a description, image, and links to the atomistic-simulations topic page so that developers can more easily learn about it.
To associate your repository with the atomistic-simulations topic, visit your repo's landing page and select "manage topics."