Here are some links to some other resources related to interatomic potentials. 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.
Other potential/force-field repositories
- GAP Data Repository -- Source of GAP potentials and supporting data maintained by Gabor Csanyi's group.
- Byeong-Joo Lee's page for 2NN MEAM potentials. The site includes a list of materials systems for which at least one 2NN MEAM potential has been developed. It also includes information on using the potentials with KISSMD (Kinetic Simulation System based on Molecular Dynamics) and LAMMPS.
- Howard Sheng's page for EAM potentials
- 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).
- 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.
- 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
- 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.
- 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.
- Potfit - the ITAP force-matching code for fitting interatomic potentials.
- 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
- NIST/SEMATECH e-Handbook of Statistical Methods
- NIST Uncertainty Machine -- Tool to evaluate measurement uncertainties associated with measurement models. It includes an extensive user manual.
Atomistic visualization and analysis tools
- AtomEye: atomistic configuration viewer
- 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.
- MDAnalysis: A Python package for the analysis of molecular dynamics simulations
- NGLView: An IPython/Jupyter widget to interactively view molecular structures and trajectories
- OVITO Open Visualization Tool: Scientific visualization and analysis software for atomistic simulation data
Interatomic potential comparisons
- iprPy: A framework of tools and resources for developing and performing classical atomistic simulations. All of the property calculation methods used by the Interatomic Potential Repository are included as part of iprPy.
- Jarvis-FF: Offers a comparison of crystal structure information between classical potentials and DFT data from Materials Project.
Atomistic simulation software
- LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator molecular dynamics code.
- 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."
- NIST Materials Resource Registry -- Links to a number of resources related to materials science and materials data.
- 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.
- 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."
- 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."
- Kinetics data on gas-phase reactions: NIST Chemical Kinetics Database and NDRL/NIST Solution Kinetics Database
- NIST Chemical Kinetics Model Database: "detailed chemical kinetic models, along with supporting data and information, used in combustion modeling applications"
- NIST Diffusion Database: "a collection of over 14,100 international papers, theses, and government reports on diffusion published before 1980"
- 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.
- FIZ/NIST Inorganic Crystal Structure Database: crystal structure data for inorganic compounds
- NIST Chemistry WebBook: thermochemical, thermophysical, and ion energetics data
- NIST Phase Equilibria Diagrams Database: more than 21,000 phase diagrams for non-organic systems, including commentaries
- NIST/EPA/NIH Mass Spectral Library: http://www.nist.gov/srd/nist1.cfm and http://www.nist.gov/srd/nist1a.cfm
Date created: October 5, 2010 | Last updated: February 20, 2018