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) | 25.485 | 3.986 | 13.428 | 90.00 | 116.42 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 25.451 | 4.078 | 13.308 | 90.00 | 117.60 | 90.00 | -830.802 eV | 0.66% | Download CIF |
| MACE-OFF | C2 (5) | 25.190 | 3.844 | 13.047 | 90.00 | 117.16 | 90.00 | -87334.867 kJ/mol | 1.33% | Download CIF |
| UMA | C2 (5) | 25.376 | 3.947 | 13.261 | 90.00 | 117.28 | 90.00 | -827.910 eV | 0.52% | Download CIF |
| GAFF+MACE | C2 (5) | 25.387 | 4.125 | 13.293 | 90.00 | 117.25 | 90.00 | -830.654 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.305 | 3.813 | 13.049 | 90.00 | 117.83 | 90.00 | -87334.929 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA Best | C2 (5) | 25.400 | 3.955 | 13.323 | 90.00 | 117.27 | 90.00 | -827.833 eV | 0.39% | 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.