BigDFT4CHEM: BigDFT for the chemical industry

Monday, December 21, 2020

In spring 2020 the project “BigDFT for chemistry applications” was launched. It has been selected via an open call organised by EXDCI-2 to bring R&I results faster to the market.

This project is led by Nextmol, a spin-off from the Barcelona Supercomputing Center.

BigDFT4CHEM had been selected for the quality of its consortium, bringing together solid academic expertise with the start-up Nextmol as project coordinator, willing to bring this technology to the market. Also, their approach to apply the DFT methods to different domains in chemistry had already been validated prior to the project.

The aim of this project is to refine the analysis of the market potential of BigDFT for chemistry applications, to determine the concrete steps needed for commercialisation of these methods as software-as-a-service, and to explore its integration into the Nextmol’s platform.

Via this funding, a more detailed market analysis could be conducted and industrial key sectors could be identified, such as such as Aerospace and Defence, Automotive, Chemicals, Electronic, General Industries, Household Goods, Mining, Oil and Gas, and Technology Hardware. Despite the current sanitary situation, Nextmol reached out to potential clients in industry showcasing different domain specific use cases at the Chemical Innovation Conference (CIEX2020) for example.

“After these months of project and thanks to the EXDCI spin-off initiative, we are glad to bring BigDFT closer to the chemical industry. We look forward to seeing an increased community of users (both industrial and academic) in the next months”, says Monica de Mier, CEO of Nextmol and head of the BigDFT4CHEM project.

EXDCI-2 launched its call for spin-off initiatives (SPI) in summer 2019. With this initiative, EXDCI-2 aims to address the transition gap between the results of a HPC R&I project and a marketable product.



Nextmol (Bytelab Solutions SL) is a spin-off company of the Barcelona Supercomputing Center. It develops a cloud-based platform to accelerate the design of new chemicals through molecular modeling and artificial intelligence for a more efficient R&D.

Nextmol has been accelerated by the Entrepreneurs Fund of Repsol Foundation, recognized with the Seal of Excellence in the EIC Accelerator call, and awarded with the Startup Capital grant from ACCIÓ, the "Tech Transfer Award" by the European Network on High-performance Embedded Architecture and Compilation (HiPEAC) and the Spin-off Initiative of the European Extreme Data & Computing Initiative (EXDCI), among others.