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 | Pna21 (33) | 19.620 | 6.841 | 17.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.332 | 6.636 | 16.662 | 90.00 | 90.00 | 90.00 | -1557.308 eV | 1.42% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 19.570 | 6.758 | 17.228 | 90.00 | 90.00 | 90.00 | -154563.774 kJ/mol | 0.38% | Download CIF |
| UMA | Pna21 (33) | 19.466 | 6.728 | 17.005 | 90.00 | 90.00 | 90.00 | -1543.003 eV | 0.76% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.604 | 6.506 | 16.638 | 90.00 | 90.00 | 90.00 | -1557.301 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.395 | 6.484 | 17.129 | 90.00 | 90.00 | 90.00 | -154562.826 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.317 | 6.561 | 17.199 | 90.00 | 90.00 | 90.00 | -1542.672 eV | 1.44% | 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.