Case Studies¶
The cases/ directory in
the repository contains crystal structure prediction (CSP) results for 6 organic
molecules studied in the
Genarris 3.0 paper.
Molecules Studied¶
Molecule |
CSD Refcode |
Z |
Space Group |
|---|---|---|---|
Aspirin (Form I) |
ACSALA |
4 |
P2₁/c |
Aspirin (Form II) |
ACSALA19 |
4 |
Pna2₁ |
ε-CL-20 |
PUBMUU12 |
4 |
P2₁/n |
2,4-DNI |
DATGIP |
4 |
Pbca |
δ-HMX |
OCHTET13 |
2 |
P2₁/n |
Target I |
— |
1 |
P1̄ |
Target XXII |
— |
2 |
P2₁/c |
Each case includes:
Experimental structures – From the Cambridge Structural Database (CSD)
Generated structures – CIF files of crystal structures generated by Genarris and relaxed using MACE-OFF23 and PBE+MBD
Analysis data – Total energies from MACE-OFF23 and PBE+MBD methods
Applications¶
Genarris has been applied to a wide range of molecular crystal studies: