Program
BIOVIA Materials Studio
Operating System
All supported operating systems
Description
We are providing this Technical Note to inform you about the release of BIOVIA Materials Studio 2025 which includes the following enhancements and fixed defects:
Enhancements
This release of BIOVIA Materials Studio includes the following enhancements.
| User Story | Description |
|---|---|
| MS-32521 | Amorphous Cell construction simulations now have improved performance, in particular for large molecular systems. |
| MS-42382 | The mesostructure builder now supports motion groups to allow packing of templates with both rigid and flexible molecules. |
| MS-46019 | The Grimme D3 dispersion correction is now implemented in CASTEP for some GGA functionals: PBE, PBESOL, RPBE, BLYP. This parameterization covers all elements up to Z=94, so you can use it to study compounds of relevant actinoids. |
| MS-57211 | Mesocite now includes a new Builder tool to help you to construct mesoscale amorphous cells using mesomolecules and Mesocite forcefields. Mesocite Builder exploits Mesocite energy and geometry optimization calculations with forcefields based on bead-based structures. You can access the new Mesocite Builder functionality from the Materials Visualizer and MaterialsScript, through new Construction, Packing, and ConfinedLayer tasks. |
| MS-58196 | The connection between Materials Studio and the DFTB+ solver now takes full advantage of the DFTB+ API. Properties such as coordinates, charges and energies are now transferred in memory, resulting in a significant performance improvement for small systems. |
| MS-58911 | A new forcefield type p3 in COMPASSIII provides support for phosphorus trihalides, such as PF3. |
| MS-59091 | In the MaterialsScript API, you can now define new properties for a MotionGroup. The MotionGroupAtoms, and MotionGroupBeads properties provide direct read-only access to the motion group's atoms and beads, respectively. |
| MS-59454 | When you run NPH or NPT dynamics simulations, Forcite and Mesocite now generate pressure and stress charts. |
| MS-59789 | The Kinetics of a Diels-Alder reaction DMol3 tutorial now uses the Minimum Energy Path task instead of the TS Search task to demonstrate a more accurate reaction prediction procedure. |
| MS-60618 | A new forcefield type n3o+ in COMPASSIII provides improved partial charges on N-O bonds in aromatic structures. |
| MS-61500 | You can now reliably download very large files from a Pipeline Pilot protocol run on a 3DEXPERIENCE cloud server. |
| MS-61524 | A new forcefield type ti4o3 in COMPASSIII provides support for titanate structures such as BaTiO3. |
| MS-61660 | The Conformers tutorial now uses the COMPASSIII forcefield to predict more realistic dipole moments. |
| MS-61694 | You can now run CASTEP minimum energy path simulations, which exploit the FlexTS module to predict reaction pathways. |
| MS-61840 | CASTEP VCA calculations for disordered systems containing mixture atoms are now blocked if dispersion correction is required. |
| MS-61879 | Modifications to the ONETEP settings for calculations with hybrid exchange-correlation functionals make calculations with Coarse and Medium quality settings faster. Calculations with Fine and especially Ultra-Fine quality settings are now more accurate although slower. |
| MS-61882 | The DFTB+ frequency property option now provides a vibrational spectra. |
| MS-61884 | Calculations of radial distribution functions have improved performance, especially for systems with many atoms or beads. |
| MS-61894 | A new forcefield type ba+2 in COMPASSIII provides support for Barium ions. |
| MS-61913 | The meta-GGA exchange-correlation functional R2SCAN (Furness et al., 2020) is now implemented in CASTEP. |
| MS-62011 | The ONETEP solver code now uses the academic version 7.1. |
| MS-62012 | The GULP solver now uses academic version 6.3. |
| MS-62027 | You can now run CASTEP calculations using GPU resources on Linux. This provides a substantial acceleration of expensive calculations involving nonlocal exchange-correlation functionals. |
| MS-62086 | Two new scripts in the Materials Studio Scripts menu allow you to calculate ion clustering in trajectories with the Cluster Population Analyses method and to visualize the outcome average clustering in terms of heat maps using generated plots. |
| MS-62168 | The Forcite GPU implementation can now use the Group sum method for van der Waals and electrostatic interactions. |
| MS-62272 | New improved settings for CASTEP on the fly generated ultrasoft pseudopotentials for 4f and 5f elements are introduced. The values are based on the publication by Bosoni et al. (Nature Physics Review 6, 45-58, 2024). |
| MS-62389 | A new scalar log-Euclidian measure of elastic anisotropy of crystals is reported in CASTEP and DMol3 calculations of elastic coefficients. |
| MS-62476 | A new tutorial illustrates the use of effective screening medium (ESM) in DMol3. |
| MS-62544 | When you build mesoscale molecules, you can now choose to randomize the conformation of the molecules. |
| MS-62554 | A new tutorial illustrating how to build an amorphous cell of mesoscale polyethylene using the new Mesocite Builder is available under Mesocite Tutorials. |
| MS-62577 | Materials Studio now includes Python version 3.12.4. |
| MS-62700 | You can now calculate piezoelectric coefficients using the ultrasoft pseudopotential formalism in CASTEP. |
| MS-62046 | Forcite usage of GPU now provides consistent performance on Nvidia cards. |
| MS-62126 | Materials Studio 2025 server gateways now support Red Hat 9.x, where x is greater than 3. |
| MS-62462 | Materials Studio now supports the MACE class of machine learned forcefields with inclusion of two new MACE forcefields. For more information, see the Materials Studio Online Help. |
Fixed Defects
This release of BIOVIA Materials Studio includes the following fixed defects.
| User Story | Description |
|---|---|
| MS-62552 | CASTEP calculations of phonon frequencies for a high number of q-vectors in large systems no longer terminate with an error on Windows gateways. |
| MS-59539 | COMPASSIII now supports S=P double bonds. |
| MS-59618 | A problem which caused Undo to sometimes fail with use of the Find Equivalent Atoms tool has been fixed. |
| MS-60379 | The BoltzmannInversion script can now attempt to process models containing an infinite network, by using the total instead of the intramolecular radial distribution function. |
| MS-61664 | A molecular dynamics move of greater than 100 angstroms stops the calculation with an error message, with the exception of Granular Dynamics, where the maximum is one million angstroms. This restores the legacy behaviour prior to the implementation of Granular Dynamics. |
| MS-61699 | Forcite GPU calculations using PPPM now reliably handle situations when atoms have small separations. |
| MS-61832 | Links to external URLs from the protocol help in the Pipeline Pilot Connector now use your default browser. |
| MS-62013 | CASTEP calculations with non-collinear spins are now setting the number of unoccupied bands correctly, taking into account the lift of the degeneracy. |
| MS-62228 | Exporting XSD document to CAR file format will always apply the orientation needed to apply the correct orientation for CAR files. This orientation change used to be conditional and skipped if the change was close to unity. |
| MS-62248 | The Crystallographic Information File (.cif) importer is now more tolerant of variations in the text syntax of symmetry definitions. |
| MS-62316 | DMol3 now correctly resets the geometry optimization when calculating the Raman property. |
| MS-62323 | File writing failure for DFTB+ cosmo file when using multiple cores on Windows has been fixed. |
| MS-62351 | Mesocite calculations no longer occasionally report errors related to bond increments. |
| MS-62430 | The documentation and F1 lookup of the SnapshotTrajectory and SnapshotStudyTable keywords have been corrected. |
| MS-62587 | Amorphous Cell now gives the correct density if the molecule mass is changed between runs. |
| MS-62717 | The default relative dielectric constant is now set to 15 for MS Martini 3 for easier generation of custom forcefields through Materials Studio Martini 3 Tools. |
| MS-62740 | The Predicting the crystal structure of 3-oxabicyclo(3.2.0)hepta-1,4-diene Polymorph tutorial now uses the COMPASSIII forcefield to more accurately predict possible crystal packing arrangements. |
| MS-62753 | The tutorial "Calculating the Miscibility of Two Polymers" now uses COMPASSIII as the forcefield. |
| MS-62754 | The Predicting a polymorphic form of a potential anti-cancer drug Polymorph tutorial now uses the COMPASS III forcefield to more accurately predict possible crystal packing arrangements. |
| MS-62760 | The Blends tutorial "Screening for compatibility in polymer blends" is now based on the use of COMPASS III forcefield. |
| MS-62852 | The instructions for sketching methyl methacrylate in the tutorial "Sketching simple molecules" have been updated. |
| MS-62936 | Corrected issue with spaces in path name for the DFTB+ Generate Electronic Parameters example script. |
| MS-62944 | Controls on the Forcite Energy tab now enable or disable correctly when a state file is loaded. |
| MS-58424 | Calculation of bonds for periodic nanotubes now more accurately generates bond orders. |
| MS-59385 | Some numeric spinner controls behaved incorrectly in non-English regional settings. This has now been fixed. |
| MS-60968 | When you request Polarizability IR and Raman spectra properties during a CASTEP calculation for a very large system, the process no longer stops while saving the binary check file. |
| MS-61686 | The documentation for the Minimum Energy Path dialog in DMol3 and DFTB+ now correctly describes the setting for specifying TS candidates. |
| MS-61693 | Validation of Effective Screening Medium vacuum gap, when using Minimum Energy Path task in DMol3, have been corrected. |
| MS-61701 | Materials Studio no longer reports warnings about unbonded hydrogens when importing certain CIF files. |
| MS-61710 | When you run a Forcite GPU script in debug mode, you now receive improved messages when the process encounters errors. |
| MS-61731 | Mesocite Density field analysis no longer intermittently reports "Permission denied" errors. It now provides clearer error messages. |
| MS-61826 | The bond stretch and van der Waals parameters for molecular hydrogen (H2) in COMPASSIII have been updated to improve diffusional properties. |
| MS-61978 | The Forcite anisotropic barostat now works correctly for structures whose orientation does not follow the standard C=Z, Y=B, A=X. |
| MS-61995 | The DFTB+ transport task now checks that contacts for periodic structures are along the Z direction. |
| MS-62090 | The documentation explaining how different Materials Studio modules support constraints has been significantly improved for clarity. |
| MS-62095 | COMPASSIII forcefield type equivalencing for oxygen atoms in oximes and nitrates has been improved. |
| MS-62102 | The error message for Rate Coefficient Calculation in DMol3 Analysis when structures are missing Hessians now gives the user a suggested action to correct this. |
| MS-62103 | When you view a GULP forcefield library, the text presentation now accounts for line endings, making the display easier to read. |
| MS-62241 | When you check the syntax of MaterialsScripts that contain special characters on certain non-English locales, messages no longer report issues. |
| MS-62305 | The CopyScript function for Morphology now includes the EnergyMethod setting. |
| MS-62436 | An issue with sampling torsion angles near the trans state has been resolved. |
| MS-62485 | You can now import zipped study table documents and trajectories in MaterialsScript. This is not supported on Microsoft Windows Server 2016. |
| MS-62570 | The Laminar premixed flame Cantera tutorial now uses mole ratio values that sum to 1. |
| MS-62585 | The Granular Dynamics Compression script no longer reports warnings about use of uninitialized variables. |
| MS-62794 | The description of MS Martini 3 forcefield now provides more accurate information. |
| MS-62796 | The Forcite Dynamics Pressure control sometimes failed to work correctly when the Anisotropic barostat was selected. This has now been corrected. |
| MS-62968 | MaterialsScript Martini3Tools now produces detailed reporting on runs including messages on failed processes. |
| MS-62979 | The COMPASS III forcefield has improved parameters for modelling phosphoric acid. |
Resolution
BIOVIA Materials Studio 2025 was released in November 2024 and is available for download at https://software.3ds.com under BIOVIA products and can be found under:
Product line: Lab, Scientific and Content Solutions
Release: BIOVIA 2025
Level: BIOVIA 2025 Golden
Fixes for this level: -
How to contact BIOVIA Support
If you have any questions, please contact BIOVIA Support.
Need Assistance?
Our support team is here to help you make the most of our software. Whether you have a question, encounter an issue, or need guidance, we've got your back.