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) | 11.142 | 16.803 | 14.204 | 90.00 | 117.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.002 | 16.324 | 14.253 | 90.00 | 121.36 | 90.00 | -1509.453 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.976 | 16.549 | 14.371 | 90.00 | 122.32 | 90.00 | -158516.104 kJ/mol | 1.13% | Download CIF |
| UMA | P21/c (14) | 11.170 | 16.849 | 14.320 | 90.00 | 122.16 | 90.00 | -1502.787 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.059 | 15.987 | 14.614 | 90.00 | 122.64 | 90.00 | -1509.249 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.977 | 15.986 | 14.723 | 90.00 | 118.45 | 90.00 | -158516.630 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.116 | 16.588 | 14.503 | 90.00 | 117.99 | 90.00 | -1502.922 eV | 0.64% | 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.