materials-genome

There are 0 repository under materials-genome topic.

tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
388
USCCACS / RXMD
RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
parallel-computing materials-genome molecular-dynamics rmd
Language:Fortran 23
PhasesResearchLab / pySIPFENN
Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.
computational-thermodynamics featurization materials materials-genome materials-informatics computational-materials-science
Language:Python 20
USCCACS / GEARS
Game-Engine Assisted Research framework for Scientific computing (GEARS) in Virtual Reality
virtual-reality molecular-dynamics scientific-visualization materials-genome
Language:C++ 16
espottesmith / MPcat
An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.
chemistry schrodinger high-throughput-computing materials-science materials-genome reaction-network
Language:Python 12
sparks-baird / CrabNet
Predict materials properties using only the composition information!
materials-informatics materials-science predict-materials-properties self-attention attention-mechanism attention-is-all-you-need python pytorch machine-learning materials-screening materials-discovery materials-genome
Language:HTML 12
USCCACS / QXMD
QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
parallel-computing materials-genome molecular-dynamics qmd
Language:Fortran 11
tilde-lab / optimade.science
A "sky-scanner" Optimade browser-only GUI
optimade materials-informatics materials-science materials-data computational-materials computational-materials-engineering materials-platform materials-genome
Language:Svelte 8
Exabyte-io / esse
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
density-functional-theory digital-transformation machine-learning materials materials-design materials-genome materials-informatics materials-science simulation-modeling
Language:Python 6
USCCACS / ALLM
ALLM: Active Learning for Accelerated Design of Layered Materials
active-learning materials-genome thermoelectric-figure-of-merit molecular-dynamics
Language:Python 6
Exabyte-io / api-examples
Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models
exabyte-io jupyter jupyter-notebook materials materials-informatics materials-science materials-design materials-genome python machine-learning
Language:Jupyter Notebook 5
Exabyte-io / documentation
Exabyte.io platform documentation containing a detailed explanation of the entities, and their relationship, as well as a list of hands-on video tutorials.
materials-science materials-informatics materials-genome simulation-modeling cloud-computing exabyte-io chemistry materials
Language:Python 5
tilde-lab / optimade-client
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
materials materials-science materials-informatics materials-design materials-genome materials-platform materials-discoveries materials-discovery chemoinformatics optimade optimade-api optimade-specification
Language:TypeScript 5
mpds-io / ermac
Ermac is a standalone MPDS platform GUI to be embedded in any website
materials-design materials-genome materials-informatics materials-platform materials-science mpds-api mpds-platform
Language:JavaScript 3
Exabyte-io / express
ExPrESS: Exabyte Property Extractor, Sourcer, Serializer. A python package allowing to extract and standardize materials data from native format for physics-based simulation engines.
density-functional-theory materials materials-design materials-genome materials-informatics materials-science
Language:Python 2

materials-genome

tilde-lab / awesome-materials-informatics

USCCACS / RXMD

PhasesResearchLab / pySIPFENN

USCCACS / GEARS

espottesmith / MPcat

sparks-baird / CrabNet

USCCACS / QXMD

tilde-lab / optimade.science

Exabyte-io / esse

USCCACS / ALLM

Exabyte-io / api-examples

Exabyte-io / documentation

tilde-lab / optimade-client

mpds-io / ermac

Exabyte-io / express