Other Resources
Here are some links to some other resources. We welcome suggestions for links to
include, and this list is not complete. If you have questions about these efforts,
please ask the people affiliated with those projects. Note that we do not have
control over the content of these sites and can thus make no statements about them.
We provide these links for the convenience of our users. Also note that NIST does
not endorse any commercial products.
Materials Resource Registry
The NIST Materials Resource Registry
is a searchable database of materials-related resources. Entries are constantly being
added, so this is a great place to search for existing materials resources.
Useful registry searches
Other potential/force-field repositories
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2NN MEAM potentials homepage
--
The site includes a list of materials systems for which at least one 2NN MEAM
potential has been developed. It also includes information and potential files
for using the potentials with KISSMD (Kinetic Simulation System based on
Molecular Dynamics) and LAMMPS.
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Database of published GULP potentials
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GAP Data Repository
--
Source of GAP potentials and supporting data maintained by Gabor Csanyi's group.
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Howard Sheng's page for EAM potentials
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Knowledgebase of Interatomic Models (KIM)
--
An interactive, self-extending, database of interatomic models, self-contained
simulation codes that test the predictions of these models, and reference data.
E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller and C. A. Becker, "The
Potential of Atomistic Simulations and the Knowledgebase of Interatomic Models"
JOM, 63, 17 (2011).
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Virtual Vault for Pseudopotentials
--
A NNIN/C resource to provide information on pseudopotential relevant for
electronic structure calculations of molecules, materials, and nanostructures.
This site also contains a number of links to other resources.
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Web Force-Field (WebFF)
--
Data repositories and tools that support Integrated Computational Materials
Engineering (ICME) for soft materials such as polymers, colloids, gels, composites
as well as pharmaceutical and various biological materials.
Potential generation tools
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Atomicrex
--
Tool to fit atomistic models, including interatomic potentials and models to describe
properties (e.g., forces or total energies) for given atomic configurations. A. Stukowski,
E. Fransson, M. Mock, and P. Erhart, Modelling Simul. Mater. Sci. Eng. 25, 055003 (2017).
DOI: 10.1088/1361-651X/aa6ecf.
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MEAM Parameter Calibration Tool
--
Software package to develop metallic MEAM interatomic potentials using ab initio and
experimental data. C. D. Barrett and R. L. Carino, Integrating Materials and Manufacturing
Innovation 5, 9 (2016).
DOI: 10.1186/s40192-016-0051-6.
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Potfit - the ITAP force-matching code
--
A free implementation of the force-matching algorithm to generate effective potentials
from ab-initio reference data.
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QuickFF
--
QuickFF is a tool to quickly and easily derive covalent force fields from ab initio
calculations. Optionally, the covalent force field can be built on top of an existing
non-covalent force field. The implemented algorithms eliminate spurious correlations
between parameters. The resulting parameters accurately describe molecular geometries
and vibrational spectra.
Resources related to uncertainty quantification and sensitivity analysis
Atomistic visualization and analysis tools
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AtomEye
--
Atomistic configuration viewer.
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atomman
--
A Python package for interacting with large-scale atomistic systems. The focus of the
package is to facilitate the rapid design and development of simulations that are
fully documented and easily adaptable to new potentials/atomic arrangements/etc.
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MDAnalysis
--
A Python package for the analysis of molecular dynamics simulations.
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NGLView
--
An IPython/Jupyter widget to interactively view molecular structures and trajectories.
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OVITO Open Visualization Tool
--
Scientific visualization and analysis software for atomistic simulation data.
Interatomic potential comparisons
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iprPy
--
A framework of tools and resources for developing and performing calculation scripts
for running property evaluations using classical atomistic simulations. All of the
property calculation methods used by the Interatomic Potential Repository are included
as part of iprPy.
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Jarvis-FF
--
Offers a comparison of crystal structure information between classical potentials and
DFT data from Materials Project.
Atomistic simulation software
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LAMMPS
--
Large-scale Atomic/Molecular Massively Parallel Simulator molecular dynamics code.
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YAFF
--
YAFF is a reference implementation for the force fields developed at the Center for
Molecular Modeling at the Ghent University. The main priorities in the development of
YAFF are the modularity of the code and the validation of the implemented algorithms.
Other Resources
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National Nanotechnology Coordinated Infrastructure
--
Coordinating office for user facilities related to fabrication and characterization tools,
instrumentation, and expertise related to nanoscale science, engineering and technology.
Note: NNCI largely replaces the National Nanotechnology Infrastucture Network (NNIN),
which is no longer active.
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Alchemistry.org
--
Free energy calculations focused primarily on chemical systems.
-
NMRlipids
--
Collaboration platform to find a lipid force field that matches the measured NMR order parameters.
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FiPy: A Finite Volume PDE Solver Using Python
--
FiPy is an object oriented, partial differential equation (PDE) solver, written in Python, based
on a standard finite volume (FV) approach.
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NIST Chemical Kinetics Database
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NDRL/NIST Solution Kinetics Database
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NIST Chemical Kinetics Model Database
--
Detailed chemical kinetic models, along with supporting data and information, used in combustion
modeling applications.
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NIST Diffusion Database
--
A collection of over 14,100 international papers, theses, and government reports on diffusion
published before 1980
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NIST Computational Chemistry Comparison and Benchmark Database
--
Experimental and computational thermochemical data for gas-phase atoms and molecules, along
with tools to compare experimental and computational ideal-gas thermochemical properties.
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FIZ/NIST Inorganic Crystal Structure Database
--
Crystal structure data for inorganic compounds
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NIST Chemistry WebBook
--
Thermochemical, thermophysical, and ion energetics data.
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NIST Phase Equilibria Diagrams Database
--
More than 21,000 phase diagrams for non-organic systems, including commentaries.
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NIST Mass Spectrometry Data Center
Date Created: October 5, 2010 | Last updated: November 6, 2020