Center for Computational Quantum Chemistry (@CCQC)
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CCQC

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  • Stars
    star
    221
  • Global Org. Rank 38,217 (Top 13 %)
  • Registered over 10 years ago
  • Most used languages
    Python
         75.0 %
    C++
         25.0 %
  • Location πŸ‡ΊπŸ‡Έ United States
  • Country Total Rank 26,796
  • Country Ranking
    C++
         3,312
    Python
         6,666

Top repositories

1

PES-Learn

Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Python
64
star
2

Quax

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
C++
59
star
3

summer-program

Repository for all summer program related programs
Python
40
star
4

janus

Python library for adaptive QM/MM methods
Python
25
star
5

ConcordantModes

The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cost!
Python
8
star
6

cheMVP

Vector graphic molecule viewer
C++
7
star
7

optavc

Parallel finite difference optimization and hessians from arbitrary single point energies
Python
5
star
8

MolSym

I can't believe it's NonAbelian!
Python
5
star