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) | 10.530 | 10.550 | 10.596 | 83.10 | 65.92 | 66.26 | - | - | Download CIF |
| MACE | P-1 (2) | 10.544 | 10.659 | 10.704 | 65.58 | 66.98 | 83.39 | -537.622 eV | 3.67% | Download CIF |
| MACE-OFF | P-1 (2) | 10.516 | 10.530 | 10.671 | 65.65 | 82.85 | 66.06 | -121609.049 kJ/mol | 3.37% | Download CIF |
| UMA Best | P-1 (2) | 10.667 | 10.708 | 10.760 | 83.15 | 65.93 | 66.34 | -541.953 eV | 0.74% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.352 | 10.504 | 10.795 | 84.00 | 65.03 | 70.53 | -537.374 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.249 | 10.302 | 10.464 | 83.15 | 67.28 | 69.59 | -121608.800 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.199 | 10.614 | 10.627 | 84.57 | 70.45 | 70.57 | -541.878 eV | 1.63% | 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.