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 (4) | 11.590 | 7.893 | 25.534 | 90.00 | 96.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.900 | 7.927 | 25.266 | 90.00 | 96.68 | 90.00 | -1456.110 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 11.369 | 7.801 | 25.116 | 90.00 | 97.03 | 90.00 | -166293.227 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 11.593 | 7.893 | 25.541 | 90.00 | 96.95 | 90.00 | -1451.250 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 11.144 | 7.799 | 25.385 | 90.00 | 96.16 | 90.00 | -1455.697 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.312 | 7.941 | 24.731 | 90.00 | 96.88 | 90.00 | -166293.299 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21 (4) | 11.439 | 7.887 | 25.247 | 90.00 | 96.14 | 90.00 | -1451.285 eV | 0.49% | 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.