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 | C2/c (15) | 14.480 | 11.405 | 13.094 | 90.00 | 116.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.201 | 11.357 | 13.044 | 90.00 | 117.72 | 90.00 | -1294.233 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 14.501 | 10.966 | 12.648 | 90.00 | 115.94 | 90.00 | -165418.017 kJ/mol | 1.27% | Download CIF |
| UMA | C2/c (15) | 14.367 | 11.322 | 12.997 | 90.00 | 115.95 | 90.00 | -1289.547 eV | 0.41% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.757 | 11.352 | 12.999 | 90.00 | 122.34 | 90.00 | -1294.401 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.465 | 11.103 | 12.756 | 90.00 | 115.67 | 90.00 | -165417.852 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 14.374 | 11.335 | 13.086 | 90.00 | 115.43 | 90.00 | -1289.331 eV | 0.32% | 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.