MatSpace

Platform

Mimesis

Theory and simulation · in design

Electronic structure and atomistic dynamics under the same refusal to invent.

Mimesis will be the MatSpace platform for theory: density-functional and molecular-dynamics engines that report what the Hamiltonian produced, and that will not write a phase, a barrier, or a spectrum the calculation did not contain.

The experimental platforms already refuse decorative numbers. Mimesis extends that discipline to simulation. A density-functional run is not a pretty charge-density picture; it is a total energy, a band structure, a density of states, and a set of forces that either converged or did not. A molecular-dynamics trajectory is not a movie; it is a conserved ensemble, a radial distribution, a mean-square displacement, and a list of what the potential actually allowed.

Mimesis

MD Engine

A molecular-dynamics trajectory is a conserved ensemble and a list of what the potential actually allowed.

The Mimesis MD engine (in design) will keep potential, ensemble, thermostat and the measured trajectory on one session. RDF, MSD and energy drift will be native products. Unphysical heating, a broken barostat, or a potential that cannot bind the declared chemistry will be refused rather than rendered. Rare-event sampling and production AIMD remain specialist codes; this engine is the inspectable first trajectory.

  • Intended: ensemble, potential and thermostat as first-class objects
  • Intended: RDF, MSD and energy conservation as native figures
  • Intended: refusals for unphysical heating and undeclared chemistry
  • In design — datasets are not accepted yet
MD Engine

y against x

DFT Engine

A density-functional run is a total energy, a band structure, a density of states, and a set of forces that either converged or did not.

The Mimesis DFT engine (in design) will report what the Hamiltonian produced: total energy, bands, DOS, and forces, with the functional, cut-off and k-mesh sitting on the same page as the figure. It will not write a phase or a spectrum the calculation did not contain. It is not a replacement for magnetic excitations or production-scale AIMD. It is the first defensible calculation, inspectable, with an artefact another group can reopen.

  • Intended: geometry, functional, cut-off and k-mesh as first-class session objects
  • Intended: bands, DOS and forces only after a stated convergence
  • Intended: export that names the Hamiltonian, not a screenshot of a GUI
  • In design — datasets are not accepted yet
DFT Engine

y against x

MD Engine

A molecular-dynamics trajectory is a conserved ensemble and a list of what the potential actually allowed.

The Mimesis MD engine (in design) will keep potential, ensemble, thermostat and the measured trajectory on one session. RDF, MSD and energy drift will be native products. Unphysical heating, a broken barostat, or a potential that cannot bind the declared chemistry will be refused rather than rendered. Rare-event sampling and production AIMD remain specialist codes; this engine is the inspectable first trajectory.

  • Intended: ensemble, potential and thermostat as first-class objects
  • Intended: RDF, MSD and energy conservation as native figures
  • Intended: refusals for unphysical heating and undeclared chemistry
  • In design — datasets are not accepted yet
MD Engine

y against x

DFT Engine

A density-functional run is a total energy, a band structure, a density of states, and a set of forces that either converged or did not.

The Mimesis DFT engine (in design) will report what the Hamiltonian produced: total energy, bands, DOS, and forces, with the functional, cut-off and k-mesh sitting on the same page as the figure. It will not write a phase or a spectrum the calculation did not contain. It is not a replacement for magnetic excitations or production-scale AIMD. It is the first defensible calculation, inspectable, with an artefact another group can reopen.

  • Intended: geometry, functional, cut-off and k-mesh as first-class session objects
  • Intended: bands, DOS and forces only after a stated convergence
  • Intended: export that names the Hamiltonian, not a screenshot of a GUI
  • In design — datasets are not accepted yet
DFT Engine

y against x

On this platform

Laboratories

DFT Engine

In design

Electronic structure under a conserved Hamiltonian

A density-functional run is a total energy, a band structure, a density of states, and a set of forces that either converged or did not.

MD Engine

In design

Atomistic dynamics as an ensemble, not a movie

A molecular-dynamics trajectory is a conserved ensemble and a list of what the potential actually allowed.

Other platforms

Meridian

Structural analysis that distinguishes required, allowed, and undetermined.

Meridian is the core MatSpace platform for planning synthesis workflows with physics bound 3D models and processing raw structural datasets. From raw powder XRD patterns and spectroscopic curves to microstructural images, Meridian treats every dataset as a physically constrained model rather than an unconstrained curve-fitting problem.

Pedion

Functional property analysis from the governing relations, not from an unconstrained curve.

Pedion is a set of dedicated engines, one per measurement class. Magnetocaloric analysis uses the Maxwell relation on the measured isotherms. Thermoelectric quantities are assembled only at temperatures that were measured. Piezoelectric coefficients keep the distinction between d₃₃* and d₃₃. Dielectric, ferroelectric, and electrocaloric response share the same geometry as the figure. Voltammetry is treated as electrochemistry, not as a plot macro.