Dylan M. Anstine

AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs

Dylan M. Anstine, R.I. Zubatyuk, Olexandr Isayev · Chemical Science · 2025 · 67 citations · Full text

The seventh blind test of crystal structure prediction: structure generation methods

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2024 · 64 citations · Full text

Materials Science, Inorganic Chemistry, X-ray Crystallography +15

The seventh blind test of crystal structure prediction: structure ranking methods

Lily M. Hunnisett, Nicholas Francia, Jonas Nyman et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2024 · 58 citations · Full text

Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models

Zhenzi Yu, Dylan M. Anstine, Salah Eddine Boulfelfel et al. · ACS Applied Materials & Interfaces · 2021 · 52 citations · Full text

Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials

Kaihang Shi, Zhao Li, Dylan M. Anstine et al. · Journal of Chemical Theory and Computation · 2023 · 51 citations · Full text