China

James Misaka

Expert
@QuantumMisaka

Intelligent catalysis coder in TMC-PKU, Sidereus Intelligence and DeepModeling community

atst-tools. Advanced ASE Transition State Tools for ABACUS and Deep-Potential

47

dpeva. Deep Potential Evolution Accelerator

32

LASP_autotrain_lib. LASP python library including scripts and auto-NNtrain workflow

20

experiment_kit. a python package to deal with science and engineering experiment in ECUST and other Univs.

7

pyQC-HF. little python project for quantum chemistry calculation (method: Hartree-Fock)

3

openbabel. Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

1

abacus-cohp-lcao. COHP based on ABACUS LCAO basis

1
7
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