2. Functionality and Use

This chapter describes the usage of the MedeA software environment and its modules and functionalities.

• 2.1. MedeA Software Environment Overview
• 2.2. MedeA InfoMaticA: Rapid Access to Comprehensive Experimental Structure Data
• 2.3. MSI Phase Diagrams and NOMAD Database
• 2.4. Building and Editing Structures with MedeA
• 2.5. MedeA Builders: Building Complex Structures with Ease
• 2.6. MedeA Structure List Editor: Manage Your Structure Repository With Properties
• 2.7. MedeA Flowcharts: Design and Automate Simulation Workflows
• 2.8. MedeA Command-Line Tools: Execute Workflows Through the Command-Line
• 2.9. VASP Versions in MedeA
• 2.10. MedeA VASP 5.4
• 2.11. MedeA VASP 6
• 2.12. Automated Convergence: Find Converged VASP Settings Automatically
• 2.13. MedeA Analysis: Visualizing and Analyzing Simulation Results
• 2.14. MedeA Electronics: What the Electrons at the Fermi Sea Can Tell Us
• 2.15. MedeA Phonon: Capture Relevant Temperatures, Predict Infrared and Raman Spectra
• 2.16. MedeA MD Phonon: Vibrational Properties from Molecular Dynamics Simulations
• 2.17. MedeA Transition State Search: Reaction and Diffusion Pathways, Transition States, and Activation Barriers
• 2.18. MedeA UNCLE: Explore Phase Stability and Bridge the Length Scales with Universal Cluster Expansion
• 2.19. MedeA GIBBS: The Reference Approach for Fluid Properties and Sorption
• 2.20. MedeA MOPAC: Semiempirical Quantum Chemistry
• 2.21. MedeA Gaussian: Expanding the Limits of Computational Chemistry
• 2.22. MedeA Forcefields Bundle: Access to the Most Accurate Forcefields
• 2.23. MedeA LAMMPS: A Powerful Gateway to a Powerful Molecular Dynamics Program
• 2.24. MedeA Cohesive Energy Density: Compute Key Thermodynamic Characteristics of Molecular Systems
• 2.25. MedeA Thermal Conductivity: Reliable Heat Transport Properties from Classical Simulations
• 2.26. MedeA Viscosity: Reliable Momentum Transport Properties from Classical Simulations
• 2.27. MedeA Diffusion: Reliable Mass Transport Properties from Classical Simulations
• 2.28. MedeA Surface Tension: Ease the Tension in Surface/Interfacial Tension Calculations
• 2.29. MedeA Deposition: Atomistic Scale Simulations of Deposition, Growth, Oxidation, and Etching at your Fingertips
• 2.30. MedeA Forcefield Optimizer: Efficient Forcefield Parameter Optimization using First-Principles Data
• 2.31. MedeA Machine-Learned Potential Generator: Generating Machine-Learned Potentials from First Principles Data
• 2.32. MedeA: Fitting Data Manager
• 2.33. MedeA HT: Automating Calculations with High Throughput Simulations
• 2.34. MedeA QT: An Interactive QSPR Toolbox
• 2.35. MedeA P3C: Polymer Property Prediction Using Correlations
• 2.36. MedeA QSPR: Property Prediction Using Group Contributions
• 2.37. MedeA UNIFAC: Activity Coefficient Prediction Using UNIFAC
• 2.38. MedeA Morphology: From Atomic Arrangement to Crystal Shape
• 2.39. MedeA Deformation: Deformation and Fracture Beyond the Elastic Regime
• 2.40. MedeA : Polymer Expert De Novo Polymer Design