Most stable structures of chemical compounds, key to materials property prediction, identified twice as fast compared to an expert researcher with a 3x higher probability of success

September 5th, 2022

A newly developed feature makes it possible to identify chemical compounds, even those with coordination bonds1.

Showa Denko K.K. (President and CEO Hidehito Takahashi) and Quantum Simulation Technologies, Inc. (CEO and Co-founder Toru Shiozaki, hereafter referred to as QSimulate), collaborated on the development of a new capability for QSimulate's quantum simulation platform (QSP Materials2) for materials development, which reduced the experienced researcher's workload by more than half. The new module automates the search for the most stable structure3 of chemical compounds, which is the key to uncovering the materials properties. Compounds with coordination bonds that are known to be challenging can be simulated using this module. Compared to a conventional, manual search, this new method has a 3x higher probability to predict the most stable structures while taking only 45% of the time used in the manual approach.

Issues that were addressed.

The key to materials development is identifying the most stable structures for chemical compounds in order to discover the properties of chemical compounds. However, it becomes overly complex when the number of atoms within the molecule increases as the number of candidate structures grows exponentially.

For example, the search for the most stable structure of activated vitamin B1, thiamine diphosphate (C12H19ClN4O7P2S), requires 1.5 years, assuming the time it takes to simulate one structure is 12 hours. Previously, this task was performed using the intuition of an experienced researcher. Though effective, this process was time consuming and required significant human effort. Furthermore, with so much of their time devoted to these manual tasks, the expert researchers were left with little time to take on innovative projects.

The solution.

To address these issues Showa Denko used QSP Materials, developed by QSimulate. QSP Materials is a platform that enables custom workflow automation for quantum mechanical simulations. We collaborated with QSimulate to develop a new feature for this platform that automates the identification of the most stable structure for chemical compounds that have coordination bonds. This form of automation was not previously possible, and only manual techniques existed in its place. Now, using just one structure for the chemical compounds of interest as the input, the platform automatically identifies the most stable structure as the output.

What we realized.

Our rigorous testing has demonstrated that the new feature on QSP Materials reduces the time to complete this task by more than half compared to the previous approach. Furthermore, our tests show that QSP Materials increases the probability of finding stable structures that could not be found manually.

More specifically, we compared the new module on QSP Materials to the manual approach by evaluating the structures of 25 chemical compounds, each including more than 100 atoms. For the manual approach, an experienced researcher used their intuition to generate 10 structures that they thought were stable. The researcher then optimized each structure using quantum chemical calculations4 to determine the most energetically stable. On the other hand, using one random structure as the input, QSP Materials automatically generated a structure that is most stable.

After comparing these approaches, we found that QSP Materials has a 3x higher probability of finding the correct structure than the manual approach. In addition, the new module on QSP Materials allowed us to reduce the time to solution to 45% of the manual approach.


As the performance of the new feature, which automatically finds the most stable structures of chemical compounds, has been successfully demonstrated, we plan to expand the use of this platform to other areas of materials development within the company with the hope that it will lead to further innovations. We are committed to developing new capabilities of this kind that lead to our competitive advantage.

Showa Denko Company Overview
Company name: Showa Denko K.K.
Location: 1-13-9 Shibadaimon, Minato-ku, Tokyo
Established: June 1939
Representative: Hidehito Takahashi, President and CEO
Business: Manufacture and sale of organic and inorganic chemicals, ceramics, electronic materials, aluminum, etc.

QSimulate Company Overview
Company name: Quantum Simulation Technologies, Inc.
Location: 20 Guest St Suite 101, Boston, MA 02135 USA
Established: 2019
Representative: Toru Shiozaki, CEO and Co-founder
Business: Through our products, we provide various solutions based on quantum mechanics for R&D at materials and chemical companies.

Media Contact Information
Showa Denko K.K. Department of Brand and Communications, PR Group
+81 3-5470-3235
Quantum Simulation Technologies, Inc. Department of Business Development
+1 847-626-5535


1. Coordination bonds: The chemical bonds that share an electron pair between atoms are called covalent bonds. Of those, coordination bonds are the bonds for which one of the atoms provides the electron pair.

2. QSP Materials is a revolutionary solution providing, among other features, quantum mechanical simulation and molecular structure determination, chemical reaction analysis, semiconductor property evaluation, and battery optimization.

3. Most stable structures: the most likely 3-D structure for a chemical compound is called the most stable structure. The majority of the chemical compound takes that structure. The free energy associated with molecules varies as the structure changes; the lower the free energy, the more stable the structure is.

4. Quantum chemical calculations: It is a methodology on the basis of electronic structure simulations for predicting the atomic and molecular properties. In this project, it is used to determine the most stable structure by minimizing the free energy with respect to atomic positions and molecular structures.

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