GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters
2025/02/17 by Bernardo de Souza · 2 voices · 144 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Chemistry #Computational chemistry #Computer science #Conformational isomerism #Energy minimization #Global optimization #Machine Learning in Materials Science #Mathematical optimization #Mathematics #Maxima and minima #Molecular dynamics #Molecule #Physics #Potential energy surface #Quantum #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics #Work (physics)
paper · pdf · doi:10.1002/anie.202500393
published in Angewandte Chemie International Edition 64(18), e202500393 (Wiley)
openalex publication_date 2025/02/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecular dynamics (MD). This avoids the potential millions of time-consuming gradient calculations required by a long MD run. Because of that, it can be used with any regular quantum chemical method, even with the costlier hybrid DFT. We showcase its accuracy by running it on various systems, from organic molecules to water clusters, metal complexes, and metal nanoparticles, comparing it with state-of-the-art methods such as the Conformer-Rotamer Ensemble Sampling Tool (CREST). We also discuss its underlying theory and mechanisms for succeeding in challenging cases. GOAT is, in general, more efficient and accurate than previous algorithms in finding global minima and succeeds in cases where others cannot due to the free choice for the Potential Energy Surface (PES).
Citations
Cited by
- Isolation of a Monomeric Bis(pyridylimino) Isoindolide (BPI) Radical Dianion and Further Insights Into Structures of Reduced BPI Compounds
- Expanding the PCET Thermochemistry of CpN3: N–H Bond Strengths of Metal-Free CpN3 Molecules and the Influence of Fe(CO)3 Coordination
- Quantum chemistry and large systems – a personal perspective
- Pericyclic Umpolung in a Catalytic Asymmetric Diels–Alder Reaction of Tropone with Enol Ethers
- The photohydrolysis of furans
- Revisiting and Accelerating the Basin Hopping Algorithm for Lennard-Jones Clusters: Adaptive and Parallel Implementation in Python
- ORCA Meets Python─The ORCA Python Interface OPI
- A data-driven and quantum chemistry-anchored framework for modeling and classifying carbon–lithium bonding in organolithium aggregates
- A Multi‐Stimuli Transformational Network of Benzil‐Based Pd(II) Assemblies
- Unraveling the Physical Origins of Photoacidity and Photobasicity: Charge Transfer and Relief of Excited-State Antiaromaticity
- Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
- Software Update: The ORCA Program System—Version 6.0
- Sympathetic rotational cooling of large trapped molecular ions
- Data-Driven Virtual Screening of Conformational Ensembles of Transition-Metal Complexes. [europepmc]
- Light on Catalytic Reaction Mechanisms: Uncovering the Conformation of Thiourea-Based Organocatalysts and Their Interaction with Nitroolefins Using Mid-infrared Spectroscopy. [europepmc]
- C(sp 2 )─H Bond Activation with a Heterometallic Nickel-Aluminium Complex. [europepmc]
- Pericyclic Umpolung in a Catalytic Asymmetric Diels-Alder Reaction of Tropone with Enol Ethers. [europepmc]
- A 100,000-Fold Increase in C-H Bond Acidity Gives Palladium a Key Advantage in C(sp 3 )-H Activation Compared to Nickel. [europepmc]
- Synthesis of New Phenothiazine/3-cyanoquinoline and Phenothiazine/3-aminothieno[2,3-b]pyridine(-quinoline) Heterodimers. [europepmc]
- Theoretical Investigation of Charge Modulation Effects in Two Pyridine-Based Fluorescence Probes for Nerve Agent and Acetylcholinesterase (AChE) Detection. [europepmc]
- A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles. [europepmc]
- Synergy of Theory, NMR, and Rotational Spectroscopy to Unravel Structural Details of D-Altroside Puckering and Side Chain Orientation. [europepmc]
- Dual Pathways, One Framework: Theoretical Insights into the Benzimidazole × Benzodiazepine Crossroads from o ‑Phenylenediamine and 2‑Cyanoacrylate Derivatives. [europepmc]
- Mechanistic Evaluation of Radical Scavenging Pathways in Ginger Phenolics: A DFT Study of 6-Gingerol, 6-Shogaol, and 6-Paradol. [europepmc]
- Salt Cluster With Surface Defect Shows Anomalous Acid-Base Chemistry. [europepmc]
- Two-Photon Absorption Properties and Structure-Property Relationships of Natural 9,10-Anthraquinones: A Curated RI-CC2 Dataset. [europepmc]
- Polycyclopropanated Lipid-Inspired Ionic Liquids as High Energy-Density Fuel Candidates. [europepmc]
- Chemical Speciation of Vanadium(IV/V)/8-Hydroxyquinoline-2-Carboxylic Acid System in Aqueous Solution: A Multitechnique Study. [europepmc]
- o-Terphenyl-Based Family of Conjugated Macrocycles: Selective Recognition of Phenylalanine in Water and Interaction With Insulin. [europepmc]
- Stimuli-Responsive Silsesquioxane Nanozymes for Organocatalysis in Water and Prodrug Activation in Cells. [europepmc]
- Non-Catalyzed Cascade Double Imination Reaction of 2‑Fluoro-alk-3-yn-1-ones: Sustainable Synthesis of 3‑Fluoro-1,5-benzodiazepines. [europepmc]
- DFT Investigation into the Role of Superbases as the Auxiliary Groups in CO 2 Reduction. [europepmc]
- Ensemble Analyzer: An Open-Source Python Framework for Automated Conformer Ensemble Refinement. [europepmc]
- Systematic Evaluation of a Cluster-Continuum-Model Workflow to Compute the Free Energies of Solvation of Ions in Different Solvents. [europepmc]
- The Molecular Structures of Liquid and Glassy Nifedipine and Felodipine and Their Incorporation into PVP. [europepmc]
- Clustering effects on the reactivity of alkoxy radicals: rate coefficients of 3 (RO⋯OR) complexes accounting for multiple conformers. [europepmc]
- Deciphering Noncovalent Interactions in Preassociation Complexes of Water, CO 2 , DMSO with N ‑Methylmorpholine N ‑Oxide: Implications for CO 2 Sequestration. [europepmc]
- A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt-Braverman/[1,5]‑H Shift of Ene-diallenes. [europepmc]
Discussions
Related