Links to other resources
Here are some links to some other resources that are related and/or interesting. We welcome suggestions for links to include. Note that these are not all directly related to interatomic potentials (forcefields). If you have questions about them, please ask the people affiliated with those projects.
- 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.
- 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