NequIP is a code for building E(3)-equivariant interatomic potentials
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Updated
Jul 25, 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)
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Input file writers and output file readers for the density functional theory code CASTEP.
Grand canonical optimization of grain boundary phases.
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
Build atomistic structures such as grain boundaries with Python
A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
A python interface for SIMPSON
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
Manipulation of molecules adsorbed on a substrate.
Generate, naively, an atomic polycrystalline sample.
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