AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
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Updated
May 26, 2024 - Python
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
DFTB+ general package for performing fast atomistic simulations
A curated list of Python packages related to chemistry
Library for handling atomistic graph datasets focusing on transformer-based implementations. It provides utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations.
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
NequIP is a code for building E(3)-equivariant interatomic potentials
Real time molecular dynamics in the browser using LAMMPS
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Semiempirical Extended Tight-Binding Program Package
An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Cassandra is a Monte Carlo package to conduct atomistic simulations.
CREST - A program for the automated exploration of low-energy molecular chemical space.
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
Tracking citations of atomistic simulation engines
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
ASD2VTK is a Python tool that enables the conversion of output data from UppASD simulations to VTK files for easy visualization and post-processing in Paraview.
A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.
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