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 (5) | 21.279 | 7.401 | 13.712 | 90.00 | 128.83 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.817 | 7.249 | 13.284 | 90.00 | 128.58 | 90.00 | -1172.142 eV | 1.25% | Download CIF |
| MACE-OFF | C2 (5) | 20.410 | 7.321 | 13.534 | 90.00 | 128.41 | 90.00 | -126750.566 kJ/mol | 1.12% | Download CIF |
| UMA Best | C2 (5) | 21.264 | 7.331 | 13.642 | 90.00 | 129.02 | 90.00 | -1166.426 eV | 0.27% | Download CIF |
| GAFF+MACE | C2 (5) | 20.639 | 7.255 | 13.286 | 90.00 | 128.70 | 90.00 | -1172.141 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.502 | 7.303 | 13.871 | 90.00 | 130.91 | 90.00 | -126750.617 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | C2 (5) | 21.160 | 7.363 | 14.082 | 90.00 | 131.71 | 90.00 | -1166.387 eV | 0.90% | 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.