T61-2025 Materials Studio 2026
Release of BIOVIA Materials Studio 2026
DEC | 1st, 2025
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 2026 which includes the following enhancements and fixed defects:
Enhancements
This release of BIOVIA Materials Studio includes the following enhancements.
| User Story | Description |
|---|---|
| MS-56838 | The Materials Studio CCDC ConQuest Search tasks now use the CSD API for searching and extracting structures from CCDC databases. |
| MS-57407 | COMPASS III now supports tetracoordinate boron compounds (dialkylamino-substituted boranes). |
| MS-58350 | Adaptive compressed exchange, ACE, allows CASTEP calculations that use nonlocal or hybrid exchange-correlation functionals to run significantly faster. |
| MS-60758 | DFTB+ now allows you to use the xTB Hamiltonian through the GFN1-xTB, GFN2-xTB, and IPEA1-xTB parameter sets. |
| MS-61824 | The Forcite Minimum Energy Path task allows you to compute energy barriers and reaction pathways using the FlexTS module. This calculation is a highly automated and stable transition state search module that requires very little user input. MACE machine-learned forcefields underpin this functionality. |
| MS-61987 | You can now optimize ONETEP calculations for speed rather memory. |
| MS-62600 | A new "Building Lipid Membrane in Solvent with Polyethylene" tutorial demonstrates how to use the Build Mesoscale Membrane protocol to create a mesoscale bilayer membrane in solution including custom user-defined coarse-grain molecules based on MS Martini 3. |
| MS-62634 | The Forcite GPU implementation of Group based sums has been optimized. |
| MS-62813 | The new "Modeling of molecular crystals with dispersion corrections" tutorial demonstrates the use of CASTEP for the modeling of molecular crystals. |
| MS-62982 | The Materials Studio gateway infrastructure can now optionally attempt to improve calculation settings when CASTEP jobs fail to converge SCF iterations or geometry optimization calculations, such that the calculations converge. |
| MS-62984 | The Materials Studio gateway infrastructure can now optionally attempt to improve calculation settings when DMol3 jobs fail to converge SCF iterations or geometry optimization calculations, such that the calculations converge. |
| MS-63017 | A new protocol, MACE Fine Tuning, is now available to refine MACE forcefields for particular materials or molecules. |
| MS-63100 | The GULP solver now uses academic version 6.4. The main changes are: - Calculation of anisotropic Grueneisen parameters - Direct calculation of thermal expansion coefficients - Addition of triple bond and C2 special terms to ReaxFF - Support for the ACKS2 algorithm for QEq with analytical first derivatives - The range of charge equilibration schemes now includes SCQEq, EQEq, and others - Input files can now control whether to treat H differently in QEq - Change the coulomb interaction form for QEq to a range of different forms - Calculation of energy as part of the convergence check during iterative charge solutions |
| MS-63101 | The ONETEP solver code now uses the academic version 7.3.95, in particular this provides improved performance of the fast density mode and a reduced memory footprint. |
| MS-63213 | The provided scripts now include a tool for viscosity calculations using multiple simulation cells, fitting a double exponential function to the average viscosity resulting from the stress autocorrelation analyses of multiple molecular dynamics trajectories. |
| MS-63281 | The D3 and D4 CASTEP dispersion correction schemes now include parameters for all elements up to Z=103. |
| MS-63366 | Forcite now implements the D3 model of the dispersion interaction, for use with MACE forcefields. |
| MS-63660 | You can now calculate infrared spectra using ultrasoft pseudopotentials in CASTEP. |
| MS-63801 | Materials Studio now supports scripting with Python directly through MaterialsScript. The MaterialsScript documentation provides full descriptions and examples of both Python and Perl scripting tools. You can create Python scripting documents and copy Python script snippets from Materials Studio dialogs. |
| MS-63842 | DFTB+ now includes the PTBP (Periodic Table Baseline Parameter) set for solid state modeling. |
| MS-63893 | The default eigenvalue solver for DFTB+ module is now ELPA rather than Divide and Conquer. The ELPA solver supports GPU acceleration. The ELPA solver is only supported on Linux servers. In scripting, the eigenvalue solver automatically reverts to Divide and Conquer on Windows servers. |
| MS-63624 | Materials Studio now includes Perl version 5.40.2. |
| MS-64055 | The Materials Studio installer is now provided as a .7z file. |
Fixed Defects
This release of BIOVIA Materials Studio includes the following fixed defects.
| User Story | Description |
|---|---|
| MS-63252 | If CASTEP cannot use all the processors allocated for a process, the number of processes automatically decreases to ensure that the calculations are technically possible. |
| MS-63254 | Documentation of CASTEP keywords reflects replacement of the BANDSTRUCTURE and OPTICS tasks by the ELECTRONICSPECTROSCOPY task. All BS_, ELNES_, and OPTICS_ keywords are now obsolete. |
| MS-63328 | Mesocite Builder now correctly takes the forcefield energies into account when sampling torsion angles in bead systems. |
| MS-63804 | Materials Studio can now re-establish connections to remote jobs, even following restarts of the client computer. |
| MS-63885 | The Forcite Cohesive Energy Density task now correctly takes 1-4 scaling of van der Waals and electrostatic interactions into account. |
| MS-62539 | Sometimes, on some Linux file systems, failure to export a Study Table or a Trajectory could immediately halt the Materials Studio Server process. |
| MS-62698 | Symmetry analysis of vibrational modes in CASTEP now handles the split LO modes correctly. |
| MS-62819 | CASTEP calculation of the partial density of states (PDOS) now runs correctly when using GPU. |
| MS-62823 | CASTEP geometry optimization of disordered structures is now performed without preconditioning; the preconditioning does not handle mixture atoms correctly. |
| MS-62953 | Running CASTEP minimum energy path tasks through the Debug mode in Perl MaterialsScript no longer fails. |
| MS-62990 | GULP now correctly adds shells omitted from explicit input files created outside Materials Studio. |
| MS-62992 | The description of the CASTEP TSSEARC_METHOD now explains the conNEB setting. |
| MS-63002 | GULP correctly accounts for ReaxFF charge derivatives contributions to the second derivatives of energy for parameters provided using the “ffield” option (that is, in the format of the original ReaxFF code). |
| MS-63182 | When you add spin-orbit splitting of the core level to the spectrum in a CASTEP EELS Analysis, the spectrum is now centered around the energy corresponding to zero spin-orbit coupling. |
| MS-63285 | Documented requirements for including spin-orbit coupling in CASTEP calculations are now correct. |
| MS-63311 | The Calculate Stress-Strain Curve protocol now distributes jobs between multiple cores. |
| MS-63360 | CASTEP calculations with nonlocal exchange-correlation functionals, fixed band occupancies, and EDFT scheme for SCF minimization now produce correct results. |
| MS-63520 | To reduce issues encountered with CASTEP SCF convergence with meta-GGA functionals when using fine quality or less, CASTEP now applies an increased fine grid scale value. In addition, an increased default energy cutoff for the on-the-fly generated ultrasoft pseudopotential for Ag avoids some specific SCF convergence problems for structures containing this element. |
| MS-63623 | CASTEP now consistently applies the Ewald dipole correction during cell optimizations. |
| MS-63933 | Formatting of the DFTB+ cosmo files has changed; volume data was removed and the area property has changed. |
| MS-64004 | CASTEP calculations no longer fail when the input structure name is 2.xsd |
| MS-64119 | The results from a ConQuest search now include the input structure in XSD format. |
| MS-64169 | Files in .cif format that contain lattice cell parameters incompatible with the space group now generate an error. |
| MS-64243 | The CASTEP calculation of Hirshfeld charge now employs an iterative scheme, producing more physically meaningful results. |
| MS-64267 | Copy Script in the Mesocite Builder now includes all energy settings. |
| MS-62714 | You can no longer enter invalid sizes on the Build Mesostructure Template dialog. |
| MS-62956 | Completion of Materials Studio Forcite and Mesocite server jobs after visualizing the input trajectory file during the job execution no longer reports an error in the project logs. |
| MS-62991 | COMPASSIII now includes two new forcefield types, p4o and o2p, for use in phosphoric acid. |
| MS-62993 | Numeric spinner controls now consistently behave correctly in non-English regional settings. |
| MS-63183 | The cut-off radius in Granular Dynamics scripts now adjust to the maximum interaction range in the forcefield. |
| MS-63247 | The CreateGranularModel script now contains the same diameter correction as used in CreateGranularForcefield. |
| MS-63282 | The documentation for the selection of the dipole autocorrelation function on the Forcite and Mesocite Analysis dialogs now includes descriptions of the permittivity options. |
| MS-63363 | The charts for cell lengths and angles generated by Mesocite and Forcite analyses now have consistent titles. |
| MS-63433 | The Ion Cluster Population Analysis script now takes into account previously found clusters that do not exist in subsequent iterations when calculating averages. |
| MS-63607 | When you enter invalid data in the Forcefield Viewer, you now receive a clear message describing the problem. |
| MS-63711 | Scroll bars in the Script Viewer now function correctly on Windows 11 24H2. |
| MS-63752 | The documentation on the factor at Green-Kubo equation for bulk viscosity has been modified to match the quantity calculated in Forcite and Mesocite Analysis. |
| MS-63892 | CASTEP now correctly reports the electronic eigenvalues for unoccupied bands in NMR calculations. |
| MS-63965 | 1-4 pairs using terms with torsion functional forms set to "Ignore" are now correctly scale their non-bond interactions with the VanDerWaals14Scale and Electrostatic14Scale settings. |
| MS-64006 | The "Polarization and dielectric behavior" theory topic in the Materials Studio Online Help now accurately defines the complex dielectric permittivity and mu in equation 145. |
| MS-64071 | The definition of a component of the log P equation is now correct in the "Calculating the solvation free energy of propionic acid in n-octanol protocol ". |
| MS-64126 | The CASTEP documentation now provides a reference that recommends the best settings for the calculation of elastic coefficients. |
| MS-64213 | If a user selects an unsupported MACE forcefield size, they are prompted to change it to Medium before a job is launched. |
| MS-64256 | The Minimum Energy Path task in DMol3, DFTB+, and Forcite did not constrain all atoms when the set of constrained atoms was large. The issue has been corrected, and the coordinates of all constrained atoms should now remain fixed. |
| MS-64405 | Updated the hardware recommendations to clarify the supported x86_64 CPU architecture. |
Resolution
BIOVIA Materials Studio 2026 was released in November 2025 and is available for download at https://software.3ds.com under BIOVIA products:
Product line: Lab, Scientific and Content Solutions
Release: BIOVIA 2026
Level: BIOVIA 2026 Golden
Fixes for this level: -
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