What's New?
Latest Updates in CCDC Software and Data
We are passionate about delivering continuous improvements to our scientific software and data to ensure our users are able to harness the power of over one million structures in the CSD through effective visualization, analysis, and extraction. Discover the latest updates in CCDC software and CSD data here.
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CellCheckCSD Update (August 2025).
CellCheckCSD Expanded to Include Inorganic Structures
CellCheckCSD, the free tool for checking unit cells to see if a structure is new or previously reported, now includes data from over 300,000 entries in the Inorganic Crystal Structure Database (ICSD).
Researchers can now determine whether their cell is unique against inorganic structures of the ICSD as well as the small molecule structures of the Cambridge Structural Database (CSD).
CSD Software and Data Update (August 2025).
2025.2 CSD Software Update. Crystal and Molecule Optimization.
This release includes:
- Crystal and Molecule Optimization functionality for Mercury and the Python API, allowing users to optimize structural geometry with a range of force fields.
- A new force field for VisualHabit within CSD-Particle, the Cambridge Structural Database-Optimized Potential for Crystal Structures 2016 (CSD-OPCS16).
For more information, see the blog New Functionality for the Geometry Optimization of Crystal and Molecular Structures.
CSD Data Update
The third data release of 2025 adds 20,370 structures (22,998 new entries) to the Cambridge Structural Database (CSD). This takes the total size of the database towards 1.4 million, with 1,357,050 structures (1,394,755 entries). The update also provides new versions of CSD subsets and additional Mogul and CSD-CrossMiner data libraries, including the latest data.
See the blog Highlights from the Latest CSD Update for examples that showcase the diversity and innovation of the latest discoveries in structural chemistry.
Coming Next
In 2025.3 which will come out in late 2025, we are expecting to add more entries with disorder, more publication titles, improved linking, and enhanced mmCIF file support across CSD-Discovery.
How to Get the Update
Desktop software and data updates can be applied using the CCDC maintenance tool in the installation folder, or by selecting the Check for Updates option in any of the desktop tools.
If you are using software version 2022.3 or earlier, or if this is your first time installing CSD software, you will need to install the software from Downloads, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options.
Please contact our support team if you have any questions about updating.
CSD Data and Software Update (May 2025).
CSD Data Update. CSD 6.00 – Additional Structures, New Data Fields for Deeper Structural Insights, and Improved Disorder Representation
CSD 6.00 is a significant advancement with a new format enabling new features and improvements alongside the latest data. In this release, suppressed atoms have been replaced with fully calculated disorder models in over 165,000 entries, allowing users to visualize and toggle through the various disorder models. This provides more accurate structural data and, together with previous software features, enables better analysis and understanding of disordered structures:
- CSD 6.00 contains 1,371,757 entries (1,336,680 structures), with 45% organic and 55% metal-organic structures.
- Beyond adding these new structures, existing entries have been enhanced with new, searchable fields that bring added scientific value and analytical potential.
- Disorder representation has also been enhanced by replacing suppressed atoms with fully calculated disorder models in over 165,000 entries.
Together, these updates provide a richer, more comprehensive database enabling deeper chemical insights and more robust applications of the data.
“I’m really pleased to see the 2025.1 release of the CSD Portfolio go live. It includes one of our biggest data releases yet and introduces powerful new ways for researchers to explore and analyse disorder models and new data fields through Mercury and the CSD Python API. This is a significant step forward in our mission to support discovery through curated, trusted data—and I’m excited to see what our community does with it,” Suzanna Ward, Head of Data and Community, The CCDC
As ever, every structure originates from experimental work, reported in the literature, PhD theses, patents, or deposited directly into the database as a CSD Communication. Every structure is validated and curated by manual and automatic methods to make it as accessible and usable as possible.
2025.1 CSD Software Update (May 2025). Covalent Docking and Ligand Overlay
This release includes:
- Covalent docking enhancements in GOLD and ligand overlay in the CSD Python API.
- New powder X-Ray diffraction functionality.
- CLP force field added to VisualHabit in CSD-Particle.
Coming Next
In 2025.2, which will come out in late 2025, we are expecting to add more entries with disorder, more publication titles, improved linking, crystal structure optimization, and enhanced mmCIF file support across CSD-Discovery.
Retirements
We have taken the decision to move our Pipeline Pilot Collection and relevant documentation to the CCDC Open Source Repo. It will no longer be actively tested and updated with each CSD release. Please see the FAQ for more details on how you can still access this resource.
Goldmine functionality will be retired from the Hermes interface in the next release, 2025.2. As we approach retirement, we will make an FAQ available with additional details and alternative functionality to support any existing workflows.
How to Get the Update
Desktop software and data updates can be applied by using the CCDC maintenance tool in the installation folder, or by selecting the Check for Updates option in any of the desktop tools.
If you are using software version 2022.3 or earlier, or if this is your first time installing CSD software, you will need to install the software from Downloads, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options.
Please contact our support team if you have any questions about updating.
CSD Data Update (February 2025).
The Cambridge Structural Database (CSD) continues to grow as a cornerstone of structural chemistry, with the latest addition of 20,653 structures (22,256 new entries).
Just over half (10,350) of these new structures are metal-organic structures that can be classified as coordination complexes and metal-organic frameworks (MOFs).
Read more in the blog MOFs and More. Highlights From the Latest CSD Data Update.