Draw or load a molecule, select its use case and project, inspect 2D/3D structure, and retain the authoritative molecular form.
What ChemrytEM Does
ChemrytEM is an electronic-materials workspace for structure editing, electrochemical and battery-property screening, 3D inspection, formulation design, candidate comparison, experimental dataset review, geometry, model evidence, export, and audit context.
Review redox and stability-window signals, thermal behavior, ion binding, solvation, transport, geometry, and model evidence.
Choose the battery architecture, build or compare formulations, upload CV data, review candidate roles, and plan advanced screens.
Quick Workflow
- Open ChemrytEM. Ferrocene is the default reference; replace it when reviewing another electronic or battery material.
- Draw the molecule in JSME or paste a SMILES, InChI, or name. Enter the Structure ID, Name, Use Case, and Batch/Project, then click `Load Structure`.
- Choose the relevant Sample Module and battery architecture. Confirm the displayed ion, coordination range, and voltage-reference context before analysis.
- Inspect the JSME and 3D views, then click `Analyze Molecule` to synchronize the structure and `Run Prediction` to build the result modules.
- Review `Structure`, `Electrochem`, `Thermal`, and `Solvation` first. Check the prediction method, units, reference electrode, battery context, and evidence status for each value.
- Use `Formulation` to construct and compare a multi-component recipe, calculate preparation quantities, test solvent swaps, and lock a baseline for comparison.
- Use `Screening`, `Dataset`, `Geometry`, and `Model` to compare candidate tradeoffs, inspect electrochemical-window overlap, explore structure-property patterns, examine 3D coordination, and review model applicability.
- In the Battery Chemist Dataset, upload CV data when available and review `CV & ESW`, `System & Role`, `Solvation & Formulation`, and `Advanced Workbench` evidence.
- Use `Export` and `Audit` to generate a traceable hand-off, and document formulation, reference scale, temperature, electrode, scan conditions, assumptions, and experimental validation needs.
Main Areas
| Area | What to enter or review | When to use it |
|---|---|---|
| Molecule Workbench | Structure ID, name, SMILES/InChI/name, JSME and 3D views, use case, sample module, project, and battery architecture. | Use first to define the authoritative chemical and device context. |
| Structure, Electrochem, Thermal, Solvation | Identity, energy levels, redox window, material role, thermal limits, ion binding, transport, and desolvation proxies. | Use for the primary molecule-level assessment. |
| Formulation and Screening | Recipe composition, mass/volume/molarity, solvent swaps, baseline comparison, Pareto objectives, ESW overlap, and motif relationships. | Use to prioritize formulations and candidate tradeoffs. |
| Battery Chemist Dataset | Uploaded CV trace, experimental versus predicted ESW, reference conversion, functional role, carrier compatibility, solvation shell, and advanced-screen settings. | Use to reconcile predictions with experimental and formulation evidence. |
| Dataset, Geometry, Model, Export, Audit | Reference candidates, 3D coordination, prediction metadata, downloadable hand-off, and analysis trace. | Use for evidence review, reproducibility, and project transfer. |
Good Practice
ChemrytEM supports electronic-material and battery R&D screening. Confirm electrochemical, thermal, transport, interphase, formulation, cycling, and device conclusions with controlled experiments, appropriate reference standards, validated methods, and domain-expert review.
Reference Used
This Tutorial page was prepared for the Chemryt industry tool: ChemrytEM local source: ChemrytLabs/ChemrytIND/ChemrytEM.