EXAALT: An integrated task-management infrastructure for the exascale era
Frameworks for testing the accuracy and transferability of complex interatomic potentials
Materials design based on efficient sampling of high dimensional chemical and thermodynamic configuration spaces
Towards thermodynamically consistent potentials for structurally complex multicomponent systems
A comparison of the structural resolution of common fingerprints
Force fields from first principles
A fourth-generation high-dimensional neural network potential including non-local charge transfer
Atomic cluster expansion for accurate and transferable interatomic potentials
Machine learning interatomic potentials for inorganic materials chemistry
Making machine-learning potentials compatible with workflows for atomistic simulations
Representation of atomic properties: mathematical aspects
Finding and sharing atomistic materials data and software with the NIST Materials Resource Registry
OpenKIM as an enabling infrastructure for atomistic workflows
pyiron – an integrated development environment for ab initio thermodynamics
Data-driven platform for interatomic potentials development and validation
Virtual oxides as a test bed for DFT methods and codes