Alternative software

"Imitation is the most sincere form of flattery" and also the best way to find approaches that work. Below are all of the existing tools you might be able to use instead of SimCem, some of which we hope to sincerely flatter.

Please note: I have used around half of these softwares/databases and none of them anywhere near enough to properly evaluate them. This list is just for seeking inspiration for SimCem development and is probably factually incorrect. You get what you pay for.

Combined fitting, database, & calculation tools

• Thermo-Calc: Perhaps the most complete, venerable, and useful computational thermodynamics package. Not quite as versatile as Aspen for process calculations but the best as far as solid-phase chemistry goes.
• GTT (FactSage): An excellent applied/process engineering tool and database. Like Thermocalc but has some excellent process engineering applications. Great documentation for implementing these approaches available from VTT.
• Aspen Plus: THE tool for process engineering. Underlying thermodynamic solver is a bit clunky but boy is it complete in terms of model support and application.
• gPROMS: Like Aspen, but has a really interesting equation-oriented solver which is what SimCem aspires to be.
• Pandat: An excellent GUI-driven tool clearly based on Thermo-calc which is reasonably intuitive with a free mode for up to three components that lets you fit thermodynamic data (with some minor limitations) and generate phase diagrams. Great for beginners.
• ENKI Seems to be a very similar project to SimCem for geoscience, using a web interface to collect data for fitting, as well as online calculation tools.
• GEMS: An excellent collection of tools with a lot of data around aqueous systems but is quite general.
• PHREEQC: Like GEMS. Focussed around aqueous geochemical systems.

Database & calculation tools

• NASA CEA: Amazing collection of gas-phase data and a very old/clunky solver which is THE reference solver for gas reactions.
• THERMOCALC: Not to be confused with Thermo-Calc, a calculator based around the Holland & Powell database for minerals/rock.
• Cantera: An excellent, modern, primarily gas-phase thermodynamic calculator that can be used with the NASA and GRI-Mech databases. There are extensions to more complex phase models but the underlying solver is specialised to gas systems.
• CHEMKIN (part of ANSYS): Like Cantera above, gas phase thermodynamics and kinetics solver mainly based on NASA CEA.

Databases

• Burcat: An extension of the NASA CEA database to a vast array of species. Very handy to add additional gas species to Cantera/CHEMKIN/etc; however, there are some data quality issues if you try to parse the database automatically. Its meant to be used by hand.
• GRI-Mech: A derivation of the NASA database for gas combustion, extended to include kinetics of reaction.