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 | Cc (9) | 6.205 | 22.370 | 17.547 | 90.00 | 100.18 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 6.608 | 23.182 | 17.024 | 90.00 | 99.72 | 90.00 | -1572.893 eV | 2.23% | Download CIF |
| MACE-OFF | Cc (9) | 6.368 | 21.940 | 17.318 | 90.00 | 99.49 | 90.00 | -291576.186 kJ/mol | 1.04% | Download CIF |
| UMA Best | Cc (9) | 6.312 | 22.835 | 17.859 | 90.00 | 100.12 | 90.00 | -1564.444 eV | 0.94% | Download CIF |
| GAFF+MACE | Cc (9) | 6.630 | 23.159 | 17.014 | 90.00 | 100.05 | 90.00 | -1572.893 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.621 | 22.005 | 18.978 | 90.00 | 92.99 | 90.00 | -291576.511 kJ/mol | 3.87% | Download CIF |
| GAFF+UMA | Cc (9) | 6.134 | 22.648 | 18.507 | 90.00 | 98.71 | 90.00 | -1563.702 eV | 1.45% | 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.