Materials Research Tools
Explore CEMP tools and databases for materials research.
- Online quantum chemistry calculations
Prepare quantum chemistry jobs for molecules and ions with CEMP AutoCompute.
- Molecular dynamics workflow
Plan input preparation, equilibration, production and analysis for a CEMP AutoCompute MD workflow.
- Polymer property database
Browse experimental polymer properties and separately labeled calculated and predicted records.
- Ionic liquid property database
Search ionic-liquid structures and examine calculated, measured and predicted properties separately.
- Polymer property prediction
Use repeat-unit PSMILES to estimate selected polymer properties with the released CEMP models.
- Polymer structure generation
Prepare polymer chains from repeat units and explicit connectivity for modeling.