Open your research to the world

Central service

Connected nodes

Collections available

Items indexed

We are proud to announce our participation in the next ESPA to be held in Tarragona (Spain) from June 3rd to 7th.

Electronic Structure Principles and Applications and biannual Meeting of the RSEQ Group in Chemistry and Computation (ESPA 2024)

One module for each need


Central point & search engine


Turn your results into Open Data


Storage area and tools for daily work

Find service

The Central Point of our network of repositories


  • Fed by ioChem-BD distributed nodes whenever a new item is published
  • Advanced indexing of chemical data and metadata
  • Very fast search engine implemented over Apache Solr and RDKit frameworks
  • Search by chemical substructure similarity, chemical elements or any text term

Watch it live on the top of this page

Featured technologies


The Chemical Markup Language (CML) is used as the only internal data format. No unformatted nor style information is stored, just raw XML data ready to be further processed.


ioChem-BD takes advantage of our own text-parsing library to convert data from plain text calculations files into CML. We use the same semantics as Jumbo-converters library but more efficiently.

Easy to Customize

With little programming knowledge (jumbo-converters, XSLT) users can customize new file types, define new data to be captured and how it should be visualized, add metadata, and much more.

Create module

Web Service/DesktopApp oriented to handle and manage your files in a daily basis


  • Private storage area
  • Compact and intuitive interface design
  • Visualization tools
  • Graph/chart generation,i.e., Reaction Energy Profiles, Orbitals, Spectra, etc ...
  • Search by keywords, chemical substructure and metadata
  • REST API interface enables remote interaction and processes automation

Linux shell

A Linux shell client activates specific commands that enable interacting with the Create module from the command line.

This tool is specially crafted to manage long unattended data operations by using simple shell scripts.

Browse module

DSpace based Repository for publishing data generated by the Create module


  • DOIs and permanent storage for your published datasets
  • Plain navigation across datasets collections
  • Accessible end-points to third-party connectors REST API, RDF, OAI-PMH
  • Facilitates content syndication, data replication and data harvesting

Institutions running ioChem-BD nodes


Public access

Private access

Institutional accounts at BSC public server

  • Berry College
  • Colorado State University
  • CSC - IT Center for Science
  • ETH Zurich
  • First Mohammed University
  • Hebrew University of Jerusalem
  • Hunan Normal University
  • Indian Institute of Technology, Delhi
  • Institute of Chemical Research of Catalonia
  • Irkutsk State University
  • Lund University
  • Memorial University of Newfoundland
  • Norwegian University of Science and Technology (NTNU)
  • Sastra University
  • The University of Newcastle, Australia
  • Universidad Autónoma de Nuevo León
  • Universidad de Oviedo
  • Universidad de Sevilla
  • Universidade de São Paulo
  • Universidade Federal Rural do Rio de Janeiro
  • Université des Frère Mentouri Constantine
  • Université Mohammed Premier
  • Universitetet Oslo
  • University of agriculture, Faidalabad, Pakistan
  • University of Campinas
  • University of Michigan
  • University of Prince Edward Island
  • University of Surrey
  • Winston-Salem State University
  • Yarmouk University
  • More to come...

Core team

  • ICIQ
  • Carles Bo
  • Feliu Maseras
  • Núria López
  • Universitat Rovira i Virgili
  • Josep M. Poblet
  • Coen de Graaf


  • CIC EnergiGune
  • Javier Carrasco
  • CSIC
  • Ibon Alkorta
  • Sonsoles Martín
  • Donostia International Physics Center (DIPC)
  • Eduard Matito
  • ICIQ
  • Arjan Kleij
  • Antonio M. Echavarren
  • Antoni Llobet
  • Julio Lloret
  • Instituto de Tecnología Química (València)
  • Mercedes Boronat
  • Universidad Autónoma de Madrid
  • Fernando Martín
  • Manuel Alcamí
  • Universidad Complutense de Madrid
  • Israel Fernández
  • Universidad de Alicante
  • Juan C. Sancho
  • Universidad de La Rioja
  • Diego Sampedro
  • Universidad de Oviedo
  • Angel Martín
  • Universidad de Santiago de Compostela
  • Antonio Fernández
  • Manuel Ortuño
  • Universidad de Sevilla
  • Agustín Galindo
  • Enrique Sánchez
  • José Plata
  • Universidad del Pais Vasco
  • Jesús M. Ugalde
  • Fernando Cossio
  • Universidad Pablo de Olavide
  • Patrick Jacques
  • Universidade de Vigo
  • Olalla Nieto
  • Universitat Autònoma de Barcelona
  • Gregori Ujaque
  • Jose M. Lluch
  • Mariona Sodupé
  • Universitat de Barcelona
  • Carles E. Curutchet
  • Carme Rovira
  • Francisco J. Luque
  • Universitat de Girona
  • Marcel Swart
  • Miquel Solà
  • Silvia Osuna
  • Universitat de Valencia
  • Enrique Ortí
  • Universitat Jaume I
  • Vicente Moliner
  • Universitat Rovira i Virgili
  • Jorge J. Carbó

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