Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
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Updated
Jun 18, 2024 - Python
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
DFTB+ general package for performing fast atomistic simulations
A python interface for SIMPSON
Semiempirical Extended Tight-Binding Program Package
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
Manipulation of molecules adsorbed on a substrate.
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
Tracking citations of atomistic simulation engines
CREST - A program for the automated exploration of low-energy molecular chemical space.
NequIP is a code for building E(3)-equivariant interatomic potentials
Curated list of known efforts in materials informatics = modern materials science
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
A curated list of Python packages related to chemistry
Real time molecular dynamics in the browser using LAMMPS
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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.
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
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