ioChem-BD

The platform for
computational chemistry & materials science

What is ioChem-BD?

ioChem-BD is the solution to the many problems encountered in performing computational chemistry and materials science discovery research projects. The platform helps you to manage the data produced, analyse the output files and understand the results of your research, and eventually to publish your datasets. The ioChem-BD platform is made to be the daily workspace for your group research activities.

In addition to its main features, ioChem-BD has introduced new developments that incorporate improvements in computational chemistry data management and introduce tools for team members' data administration. These enhancements are part of the premium+ version, offering an advanced solution for managing and analyzing your research data more effectively.

Additionally, users who require to have their data reviewed before going public may generate embargoed collections which are only accessible by the journal reviewers.

Finally, the data published by the institutions operating their own ioChem-BD services merge and generate an unique worldwide archive, the Find repository. This brings together all the open access collections published to the various Browse modules.

Features

ioChem-BD is a workspace and a repository platform for computational chemistry data. Nowdays, it performs over the main quantum chemistry simulation and solid state phisics software packages, such as ADF and Gaussian, or VASP and Quantum Espreso. It also covers some classical molecular dynamics programs like GROMACS and AMBER, and some others of wide popularity. Check the full list.

Working with diferent file formats in the computational chemistry field have complicated the analytical review of results due to the high differences between formats. At ioChem-BD not only the output files are uniformized in the same format but the relevant information have been highlighted in the HTML report. This will lead some advantages in the data science process especially in data exploration and data analysis.

Input files

Input files are stored allowing anyone to reproduce the results. Thus, data can be checked by mentors, or by journal editors. Easy data reuse prevents users to waste their time on reproducing the same results, so we can ensure a reliable origin of the data, an extra step in our FAIR data objectives.

General info

It not necessary to download the data to see what kind of data it is. Relevant metadata fields like author, program used, type of calculation, method and basis used are displayed.

Atomic coordinates

Cell parameters, distances and angles, are shown. The position of the atoms are displayed in cartesian and franctional units.

Molecular info

Cell parameters, distances and angles, are shown. The position of the atoms are displayed in cartesian and franctional units. Molecular orbitals and molecular dynamics are also collected from the outputs.

Energies

Multiple energies types are indicated: Bonding energy, Free energy, Total energy, ZP energy, Orbital energy, etc.

Multipoles

Multipole-derived charge, dipole and quadrupole moments of the molecule.

Interactive graphs

Extended data visualization and analysis using interactive graphs such as IR spectrums o

And much more fields, review them here

Differences between versions

New developments were introduced in ioChem-BD since it’s mains features have grown. These new developments incorporate improvements in computational chemistry data management and introduce tools for the team members data administration.	Essential Free of charge Get Essential	Premium Ask for a quote Get Premium
Customer Support Customer support All the help needed to set-up, configure and develop projects will be provided by the ioChem-BD support team.
Premium Community Setup Community Setup A community will be deployed for the members of your institution, so all your research will stay in one single place.
Cloud deployment Cloud deployment The data may be stored in private cloud servers (AWS and Microsoft Azure)
Data is perserved for deactivated users Data is perserved for deactivated users Data is perserved for deactivated users
LDAP connector LDAP connector Standard protocol for accessing institutional information services
Data processing Data processing Improve your data science process working with the Jupyter Notebooks computing platform, it works with python and is connected with your data (in progress).
Data-pipeline supervisor role Data-pipeline supervisor role Data workflow control, manage files of differents users. (in progress)
Early acces to new updates Early acces to new updates Last updates will be introduced earlier to members belonging to Premium communities.
Bug fixing priority Bug fixing priority We will prioritize bugs reported by users belonging to Premium communities.
Administrator role Administrator role User and licensing control, create communities and give access to institutional members and collaborators.
Query central find Query central find Query the central Find repository whenever you upload a new files (in progress) .