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JARVIS-FF — Data for evaluation of interatomic potentials/force-fields
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26 Apr 2017
The linked website contains data for evaluation of interatomic potentials/force-fields (used in Molecular Dynamics and Monte-Carlo simulations). LAMMPS calculation were done using JARVIS-FF and in.elastic scripts on the atomic crystal structures downloaded from Materials Project using their REST...
JARVIS-DFT — Data (DFT-calculated) for pure elements, 2D, solar cell and thermoelectric materials
The linked website contains over 4911 density functional theory calculation (152636 sub-calculations) data for pure elements, 2D, solar cell and thermoelectric materials. For 2D materials, bulk and 1 layer material properties are compared right now with three different exchange-correlation...
Interatomic Potentials Repository Project (IPRP)
27 Apr 2017
Part of the Materials Genome InitiativeThis NIST repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. Users are encouraged to download and use...
OpenKIM — Knowledgebase of Interatomic Models
OpenKIM is an online suite of open source tools for molecular simulation of materials. These tools help to make molecular simulation more accessible and more reliable. Within OpenKIM, you will find an online resource for standardized testing and long-term warehousing of interatomic models and...
Interactive Periodic Table of Elements
29 Sep 2017 | Databases
The interactive Periodic Table of Elements provides insight into how microanalysis techniques can be used to solve your materials characterization problems. Hover over any item in the periodic table, for a larger view. The elements that highlight in red are clickable, allowing you to explore...