Does anyone know of a company with a cloud-based service which takes some representation of a molecule as an input, and then somehow solves the Schrödinger equation to some level of accuracy and reasonable time frame, then spits out the energy levels of orbitals as outputs?

My guess is that no company does this today, but I might be wrong.

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    $\begingroup$ Thanks for moving this here. Did you remove it from the other site? (the moderators can get grumpy if there is duplicate postings). $\endgroup$ – Cody Aldaz Apr 12 at 20:43
  • $\begingroup$ I'll do it for you! $\endgroup$ – Nike Dattani Apr 12 at 20:54
  • $\begingroup$ If you have money to spend, ok. But, why not look for a scientific collaboration? $\endgroup$ – Camps Apr 13 at 1:50
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    $\begingroup$ @Mast while other sites on the network have rules about "shopping questions", the community consensus on Matter Modeling so far has been to allow questions seeking recommendations on a software or service. $\endgroup$ – Tyberius Apr 13 at 14:26
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    $\begingroup$ If your answer to @J...'s question is that you're looking for cloud servers, please see: mattermodeling.stackexchange.com/q/4635/5 and this: mattermodeling.stackexchange.com/q/1515/5 and this mattermodeling.stackexchange.com/q/1613/5 $\endgroup$ – Nike Dattani Apr 13 at 17:31


The company does more than solving the Schroedinger equation. From its site:

SciCalQ’s solid background in computational chemistry and quantum physics own extensive experiences in solving practical and academic problems with scientific computing.

They do:

Density Functional Theory (DFT) Computation

  • Geometric Configuration: Bond length, bond angle, lattice parameters, stable configuration, surface reconstruction, defects, vacancies, active sites, etc.
  • Electronic Properties: HOMO/LUMO , energy band structure, conduction band, valence band position, DOS, electron cloud density, carrier mobility, Fermi level, etc.

Molecular dynamics (MD)

  • Force Field for MD: Force field describes the interactions in/between moleculars in molecular dynamics simulations. We can obtain accurate force field for users.
  • Binding Free Energy: Predicting the binding free energy of ligands to macromolecules can have great practical values in drugs discovery. We rovide one-stop service to finish this prediction.
  • Bio-related Simulation: Polysaccharide molecular docking, molecular surface calculation, biological enzyme catalysis calculation, protein interaction analysis, transmembrane transport mechanism calculation, etc.

For ordering, you need to fill a web form where you:

  • Discuss one by one according to the system and properties you need to calculate.
  • Describe the system and intermediate process you need to calculate in detail (may be conjecture), and provide relevant literature.
  • $\begingroup$ I reached out to SciCalQ. They never responded to my inquiry. $\endgroup$ – Todd Law 13 hours ago


Protheragen offers a Quantum Chemistry Service which includes:

  • ECD calculation service (absolute configuration determination)
  • Quantitative calculations (quantum chemical calculations)
  • QM, QM/MM, QM/MD
  • Catalytic reaction mechanism calculation
  • Transition state search and energy calculation
  • Chemical reaction pathway and potential energy surface calculation
  • Spectrum calculation, resonance frequency calculation
  • Calculation of thermodynamic properties
  • Enzyme catalytic mechanism simulation

The price is not made readily available, but they have a contact form on the website that I linked at the beginning of this answer, where you can discuss your project and pricing with them.

  • $\begingroup$ I reached out to Protheragen. After an initial response, the salesperson never got back to me. $\endgroup$ – Todd Law 13 hours ago
  • $\begingroup$ If you are seriously looking into having some simulations done for you, email me at nike@hpqc.org or email our reception at info@hpqc.org and we'll do it for you faster, more accurately, and for cheaper than whatever other services you find. I simply didn't want to "advertise" HPQC Labs in an answer because it would be considered "spam" to advertise my own Lab. $\endgroup$ – Nike Dattani 12 hours ago
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    $\begingroup$ Thank you, Nike. I will contact you directly. $\endgroup$ – Todd Law 11 hours ago


They advertise their ability to perform high throughput quantum mechanical simulations as well as large scale simulations on their web page. An e-mail address is provided for collaboration inquiries and other questions.


An exemplary application is reported here: https://arxiv.org/abs/2004.08725


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