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Atomistic simulations
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NPNEQ /
inq
Library for TDDFT numerical simulations on HPC and GPUs
C++
Atomistic si...
DFT
20
Updated
Aug 16, 2024
20
16
14
65
Updated
Aug 16, 2024
materials-modeling /
icet
A Pythonic approach to cluster expansions
cluster expa...
thermodynamics
alloys
+ 7 more
32
Updated
Jul 26, 2024
32
18
0
4
Updated
Jul 26, 2024