ArticleJournal of chemical theory and computation2023
Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization.Journal of computational chemistry · 2026Article
- From π-π Stacking to Chain Entanglements: Single Crystals of Oligoether-Substituted Thieno[3,2‑Macromolecules · 2026Article
- Interactions of Cyclic Peptides Ribifolin and Gramicidin S with Montmorillonite Surface by Molecular Modeling.ACS omega · 2026Article
- Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature.Communications chemistry · 2026Article
- Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics.Journal of chemical theory and computation · 2025Article
- Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer.Journal of chemical theory and computation · 2025Article
- A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Modeling Many-Body Interactions in Water with Gaussian Process Regression.The journal of physical chemistry. A · 2024Article
- Toward Gaussian Process Regression Modeling of a Urea Force Field.The journal of physical chemistry. A · 2024Article
- Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design.Crystal growth & design · 2024Review
- Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations.Journal of chemical theory and computation · 2024Article
- Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms.The journal of physical chemistry. A · 2024Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work, we present the first application of the quantum chemical topology force field FFLUX to the solid state. FFLUX utilizes Gaussian process regression machine learning models trained on data from the interacting quantum atom partitioning scheme to predict atomic energies and flexible multipole moments that change with geometry. Here, the ambient (α) and high-pressure (β) polymorphs of formamide are used as test systems and optimized using FFLUX. Optimizing the structures with increasing multipolar ranks indicates that the lattice parameters of the α phase differ by less than 5% to the experimental structure when multipole moments up to the quadrupole are used. These differences are found to be in line with the dispersion-corrected density functional theory. Lattice dynamics calculations are also found to be possible using FFLUX, yielding harmonic phonon spectra comparable to dispersion-corrected DFT while enabling larger supercells to be considered than is typically possible with first-principles calculations. These promising results indicate that FFLUX can be used to accurately determine properties of molecular solids that are difficult to access using DFT, including the structural dynamics, free energies, and properties at finite temperature.
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