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 | P-1 (2) | 4.957 | 9.132 | 12.281 | 86.79 | 88.11 | 88.62 | - | - | Download CIF |
| MACE | P-1 (2) | 5.011 | 9.193 | 12.470 | 86.17 | 88.10 | 88.68 | -386.547 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 5.176 | 8.798 | 11.813 | 84.28 | 87.97 | 88.47 | -53469.830 kJ/mol | 2.24% | Download CIF |
| UMA Best | P-1 (2) | 5.008 | 9.205 | 12.397 | 86.89 | 88.09 | 88.59 | -384.926 eV | 0.48% | Download CIF |
| GAFF+MACE | Pc (7) | 7.614 | 6.509 | 12.257 | 90.00 | 100.36 | 90.00 | -386.651 eV | 15.31% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.354 | 6.230 | 12.078 | 90.00 | 99.50 | 90.00 | -53469.602 kJ/mol | 15.11% | Download CIF |
| GAFF+UMA | Pc (7) | 7.300 | 6.306 | 12.596 | 90.00 | 90.21 | 90.00 | -384.864 eV | 14.08% | 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.