HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 8.021 | 13.748 | 13.285 | 90.00 | 95.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.954 | 14.522 | 13.057 | 90.00 | 98.95 | 90.00 | -991.409 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 7.914 | 13.217 | 13.184 | 90.00 | 95.08 | 90.00 | -122093.396 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 8.047 | 13.823 | 13.349 | 90.00 | 95.32 | 90.00 | -989.661 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.013 | 14.473 | 13.003 | 90.00 | 98.24 | 90.00 | -991.351 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.918 | 13.278 | 13.090 | 90.00 | 95.87 | 90.00 | -122093.376 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.013 | 13.923 | 13.305 | 90.00 | 95.70 | 90.00 | -989.622 eV | 0.29% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.