Explore all of the workflows available with Simmate. By selecting a workflow, you can submit new calculations and view the results of all past runs.
Calculate the energy for a structure. In many cases, this also involves calculating the lattice strain and forces for each site.
View AllGeometry-optimize a structure's the lattice and sites to their lowest-energy positions until convergence criteria are met.
View AllEvaluate where electrons exist in a structure and assign them to a specific site/atom. Used to predicted oxidation states.
View AllRun a molecular dynamics simulation for a material. Involves iteratively evaluating the energy/forces at specific temperature (or temperature ramp).
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