James P Darby

5PUBLICATIONS
98CO-AUTHORS
Metal organic frameworksComputational chemistryNumerical solution of differential and integral equationsEvolutionary computationCrystallography
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Publications (5)

|Sep 18, 2026
Hierarchical crystal structure prediction of zeolitic imidazolate frameworks using DFT and machine-learned interatomic potentials.

|Nov 13, 2025
A foundation model for atomistic materials chemistry.

Ilyes Batatia, Philipp Benner, Yuan Chiang

|Nov 06, 2023
Gaussian approximation potentials: Theory, software implementation and application examples.

Sascha Klawohn, James P Darby, James R Kermode

|Oct 23, 2023
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion.

William C Witt, Cas van der Oord, Elena Gelžinytė

|Jan 31, 2023
Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal-Organic Framework Materials.

Yizhi Xu, Joseph M Marrett, Hatem M Titi

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Frequent Collaborators

3 joint publications

Gábor Csányi

3 joint publications

James R Kermode

2 joint publications

Yizhi Xu

2 joint publications

Noam Bernstein