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MBX

MBX is an energy and force calculator for data-driven many-body simulations

homepage: https://github.com/paesanilab/MBX

Available installations

MBX version Supported CPU targets Supported GPU targets EESSI version Module
1.1.0 generic: aarch64, x86_64
Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace
AMD: zen2, zen3, zen4
Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake
 (none) 2023.06 MBX/1.1.0-foss-2023a