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/c (15) | 21.468 | 5.859 | 8.253 | 90.00 | 95.24 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.961 | 5.528 | 8.526 | 90.00 | 94.03 | 90.00 | -747.839 eV | 2.76% | Download CIF |
| MACE-OFF Best | C2/c (15) | 21.853 | 5.748 | 8.152 | 90.00 | 93.35 | 90.00 | -74451.512 kJ/mol | 0.99% | Download CIF |
| UMA | C2/c (15) | 22.149 | 5.864 | 8.712 | 90.00 | 92.38 | 90.00 | -744.537 eV | 1.73% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.733 | 5.545 | 8.621 | 90.00 | 92.19 | 90.00 | -747.777 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.630 | 5.678 | 8.565 | 90.00 | 96.45 | 90.00 | -74451.247 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.966 | 5.758 | 8.881 | 90.00 | 94.30 | 90.00 | -744.463 eV | 2.03% | 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.