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FACCTs

@faccts.de

FACCTs is bringing the ORCA quantum chemistry software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries. Visit us at www.faccts.de

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FACCTs@faccts.de · 2mo ago

Check out this recent preprint by Merck Healthcare on predicting #PROTAC oral bioavailability through foundation model finetuning using #ORCA. doi.org/10.26434/che... GOAT tutorial: www.faccts.de/docs/orca/6.... #DrugDiscovery #QuantumChem #MachineLearning #FoundationModels #Cheminformatics

Predicting PROTAC Oral Bioavailability with Physics-Based Foundation Model Finetuning | ChemRxiv

PROTACs (Proteolysis Targeting Chimeras) are bifunctional degraders that harness the ubiquitin–proteasome system to eliminate disease-relevant proteins. Their large molecular size and inherent beyond-Rule-of-Five properties pose significant challenges to ...

doi.org

FACCTs@faccts.de · 2mo ago

Our paper on the new #ORCA #Python Interface (#OPI) has made it onto the front cover of #JCTC (@acs.org)! pubs.acs.org/toc/jctcce/2... A huge thank you to the amazing ORCA community for all the feedback and support so far. Keep enjoying ORCA and OPI! #CompChem #QuantumChem #Python #MyACSCover

Journal of Chemical Theory and Computation

Efficient quantum chemistry programs such as ORCA and Python are core components of modern computational chemistry. Accordingly, a fully functional interface between the two is of central importance. ...

pubs.acs.org

FACCTs@faccts.de · 3mo ago

ORCA’s ExtOpt interface and orca-external-tools enable MLIPs such as UMA for optimizations, GOAT conformer searches, and more within ORCA. Recent work from Ess et al. utilizing ExtOpt: pubs.acs.org/doi/abs/10.1... ExtOpt: www.faccts.de/docs/orca/6.... #ORCA #Catalysis #CompChem #MLIP

Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes

The recently disclosed machine learning interatomic potential (MLIP), universal models for atoms (UMA), due to extensive training, has the potential to act as an extremely fast density functional theory (DFT) surrogate to evaluate the energies and structures of transition metal catalyzed reactions. Here, we report the evaluation and general success of UMA to calculate intermediates and transition structures and energies for catalytic cycles with a variety of metal centers, oxidation states, and ligand frameworks. Examples of catalytic cycles evaluated include alkane dehydrogenation, hydroformylation, olefin metathesis, cross-coupling, and asymmetric reactions. Overall, this evaluation indicates that UMA can be a reasonable surrogate for DFT and UMA energies and structures mimic what can be obtained with the ωB97M-V density functional. However, similar to using the ωB97M-V functional, caution should be taken when applying this MLIP to open-shell and multireference systems. Regardless, it is very likely that UMA and related MLIPs will rapidly be integrated into the computational assessment of homogeneous catalytic cycles.

pubs.acs.org

Olexandr Isayev 🇺🇦 🇺🇸@olexandr.bsky.social · 3mo ago

Preprint alert!🚨We introduce PROBE: a framework for uncertainty quantification in #machinelearning interatomic potentials (#MLIP). Instead of the typical regression, PROBE frames #uncertainty as a simple binary question: is this prediction reliable or not? #comchem #skychem arxiv.org/abs/2605.00640

Knowing when to trust machine-learned interatomic potentials

Prevailing machine-learned interatomic potential (MLIP) uncertainty-quantification methods rely on ensembles of independently trained backbones. These methods scale unfavorably with foundation-scale M...

arxiv.org

FACCTs@faccts.de · 3mo ago

Exciting progress on the new extended tight binding method g-xTB by Stefan Grimme, Thomas Froitzheim and colleagues (github.com/grimme-lab/g...)! g-xTB can be used within ORCA by using the new binaries either via ExtOpt or directly via ORCA's xtb interface. #ORCA #gxTB #CompChem #QuantumChem

GitHub - grimme-lab/g-xtb: Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite). - grimme-lab/g-xtb

github.com

FACCTs@faccts.de · 4mo ago

Analytical #Raman intensities are one of the notable new features of #ORCA 6.1 (MPI Kofo & FACCTs). Check the implementation paper by Frank Neese and Petra Pikulová. doi.org/10.1063/5.03... Manual on Raman simulations: www.faccts.de/docs/orca/6.... #Spectroscopy #CompChem #QuantumChem

Efficient implementation of analytical Raman intensities

In this study, we report an analytical derivative implementation of static polarizability gradients, needed for the prediction of Raman spectra, in the ORCA pro

doi.org

FACCTs@faccts.de · 4mo ago

Our paper on the #ORCA #Python Interface OPI is published in #JCTC! pubs.acs.org/doi/full/10.... Check it out and join the OPI community. OPI on GitHub: github.com/faccts/opi OPI documentation: www.faccts.de/docs/opi/docs #FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

ORCA Meets Python─The ORCA Python Interface OPI

The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...

pubs.acs.org

FACCTs@faccts.de · 5mo ago

Thorsten Gressling will give a presentation on the combination of #ParamusAI and #ORCA for "𝘈𝘶𝘵𝘰𝘮𝘢𝘵𝘦𝘥 𝘙𝘦𝘢𝘤𝘵𝘪𝘰𝘯 𝘔𝘦𝘤𝘩𝘢𝘯𝘪𝘴𝘮 𝘋𝘪𝘴𝘤𝘰𝘷𝘦𝘳𝘺 𝘸𝘪𝘵𝘩 𝘖𝘙𝘊𝘈 𝘢𝘯𝘥 𝘈𝘐 𝘈𝘨𝘦𝘯𝘵𝘴" at the ACS Spring in Atlanta. Check out NEB-TS in our tutorial: www.faccts.de/docs/orca/6.... #FACCTs #QuantumChem #CompChem #AI #ACS2026

Finding Transition States with NEB-TS - ORCA 6.1 TUTORIALS

faccts.de

Janine George@molecularxtal.bsky.social · 5mo ago

A poster award for Katharina Ueltzen at the Chemical Compound Space Conference! So very happy for her and I think it is so very much deserved. She drives the project and I am very lucky to work with her.

Katharina with her award certificate in front of her poster
FACCTs@faccts.de · 5mo ago

#WEASEL helps our industry partners at Bayer solve real world challenges using quantum chemistry. Check out their paper investigating the isomerization potential of plant protection products on leaf surfaces. pubs.acs.org/doi/full/10.... #QuantumChem #Agrochemistry #PlantProtection #Workflows

Assessing Isomerization Potential of Plant Protection Products on Leaf Surfaces by Dislodgeable Foliar Residue Studies and a Simple Quantum Chemical Calculation Protocol

A small-scale dislodgeable foliar residue (DFR) study setup in the greenhouse was applied and validated to determine the parameters influencing the isomerization of active substances on the leaf surfa...

pubs.acs.org

FACCTs@faccts.de · 6mo ago

Two teams, one quest: democratizing quantum chemistry. We’re very happy to support the fantastic team at @thematterlab.bsky.social and to see this great achievement. Many thanks as well for trusting the ORCA quantum chemistry package! #ORCAqc #QuantumChem #AgenticAI #ElAgente

The Matter Lab@thematterlab.bsky.social · 6mo ago

The future of quantum chemistry research is being redefined today. After 8 months of exploration and hard work, we are thrilled to introduce two agents for chemistry: ⚛️ El Agente Quntur for quantum computing, and 🔬 El Agente Estructural for molecular geometry generation and manipulation. [1/7]

FACCTs@faccts.de · 7mo ago

Check out the recent work on the photohydrolysis of furans by List et al., with contributions from Benjamin Helmich-Paris. For a quick start on GOAT, DLPNO-CCSD(T), and more also check our ORCA tutorials www.faccts.de/docs/orca/tu.... doi.org/10.1126/scie... #MPIKOFO #FACCTs #CompChem #ORCAqc

The photohydrolysis of furans

The defossilization of the chemical industry is accelerated by the shift from petroleum- to biomass-based feedstocks. At the center stage are bioderived furans, from which valuable platform chemicals ...

doi.org