arXiv:2607. 22573v1 Announce Type: new Abstract: Imaginary phonon modes remain a practical bottleneck in computational materials screening because otherwise plausible structures can be locally dynamically unstable under a chosen workflow.
arXiv:2512. 21227v3 Announce Type: replace-cross Abstract: In recent years, generative artificial intelligence has made significant advances in the design of crystalline materials, giving rise to approaches based on graph neural networks, diffusion models, and large language models.
arXiv:2601. 07742v4 Announce Type: replace-cross Abstract: Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in curvature, degrading the prediction of vibrational properties.
arXiv:2606. 14003v1 Announce Type: cross Abstract: Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science.
arXiv:2604. 13897v2 Announce Type: replace Abstract: We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs.
arXiv:2508. 02641v2 Announce Type: replace-cross Abstract: Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics.
arXiv:2606. 03199v1 Announce Type: new Abstract: Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule.
arXiv:2606. 16133v1 Announce Type: cross Abstract: Inverse materials design starts from target functionality and searches for structures that can realize it.
arXiv:2606. 28578v1 Announce Type: cross Abstract: Closed-loop materials discovery iterates between proposing candidate structures and evaluating their properties, and property evaluation dominates the cost.
arXiv:2607. 24785v1 Announce Type: cross Abstract: Efficient exploration of the photonic crystal (PhC) lattice design space is essential for developing photonic crystal surface-emitting lasers.
arXiv:2608. 14502v1 Announce Type: cross Abstract: Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensemble averages.
arXiv:2502. 02748v4 Announce Type: replace Abstract: Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science.
arXiv:2607. 07708v1 Announce Type: cross Abstract: Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization.