ElectroCat (aka ecat) is a Python toolkit for analyzing molecular and surface electrocatalysts under explicit solvation and ionic conditions.
Whether you're studying molecular catalysts, extended surfaces, or hybrid systems, ElectroCat provides flexible tools to decode complex electrochemical environments.
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Support for molecular, surface, and hybrid catalyst systems
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Interfaces for solvation-aware structural analysis
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Support for ions (e.g., H⁺, OH⁻, Na⁺, Cl⁻), electric-field and polarization effects
| Resource | Link |
|---|---|
| 👉 Installation Guide | Installation Guide |
| 📚 User Guide | User Guide |
| 🧑💻 Code Reference | Code Reference |