Concepts & Reference¶
This site explains the concepts, data models, and scientific methods underlying the Mat3ra platform. It is organized around the platform's core abstractions — entities, models, methods, software, and properties.
Other documentation sites
For step-by-step tutorials, tool walkthroughs, CLI usage, and software reference, see the Platform Guide. For interface walkthroughs and platform actions, see the User Interface. For infrastructure and compute resources, see Platform Resources. For REST API documentation, see the Developers site. For JSON schemas and data convention, see the Data Standards.
Core platform concepts¶
The platform organizes work around a set of interconnected entities. Each entity has a defined lifecycle, ownership model, and data schema.
- Entities overview — lifecycle, ownership, permissions, sets, and bank
- Accounts — users, balance, quotas, service levels
- Collaboration — organizations, roles, teams, access levels
Materials¶
- Overview — what a material is, how it is classified and stored
- Classification — crystalline vs. non-periodic
Workflows¶
- Overview — structure, bank, defaults
- Components — subworkflows, units, maps
- Templating — Jinja/Swig templates, Exabyte convention
- Add-ons — convergence algorithms, structural relaxation
Jobs¶
Models & methods¶
Physical models and computational methods used for simulations.
- Models overview — accuracy, data, parameters
- DFT — Density Functional Theory parameters, accuracy, and notes
- Machine Learning — ML model parameters, units, and workflows
- Methods overview — precision, parameters
- Pseudopotentials — plane-wave settings and defaults
Software¶
Simulation engines and scripting environments available on the platform.
- Software overview — components, classification
- Quantum ESPRESSO
- VASP
- LAMMPS, CP2K, Gromacs, NWChem
- Python, Shell, Jupyter Lab
- Python ML, TensorFlow
Properties¶
Computed and measured properties extracted from simulations.
- Properties overview — lifecycle, extractors, refinement
- Classification
- Scalar properties — total energy, fermi energy, surface energy, and more
- Non-scalar properties — band structure, DOS, phonon dispersions
- Structural properties — basis, lattice, symmetry, forces
Other¶
- Benchmarks — throughput screening, vendor comparisons, HPL
- Security — policies, threat analysis
- Site policy — privacy, sharing, terms of service
- Publications