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/c (14) | 3.726 | 7.511 | 30.088 | 90.00 | 95.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.776 | 7.602 | 29.260 | 90.00 | 91.34 | 90.00 | -527.367 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 3.711 | 7.588 | 29.026 | 90.00 | 94.15 | 90.00 | -76408.226 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 3.823 | 7.643 | 30.202 | 90.00 | 95.73 | 90.00 | -525.502 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.373 | 6.519 | 28.565 | 90.00 | 90.46 | 90.00 | -528.607 eV | 6.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.494 | 7.047 | 26.485 | 90.00 | 95.51 | 90.00 | -76408.871 kJ/mol | 6.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.486 | 7.153 | 27.680 | 90.00 | 95.44 | 90.00 | -526.588 eV | 5.55% | 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.