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) | 15.781 | 6.261 | 12.622 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 17.418 | 6.126 | 11.766 | 90.00 | 90.00 | 90.00 | -891.361 eV | 3.22% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.601 | 6.248 | 12.358 | 90.00 | 90.00 | 90.00 | -106900.616 kJ/mol | 0.57% | Download CIF |
| UMA Best | Pna21 (33) | 15.913 | 6.307 | 12.591 | 90.00 | 90.00 | 90.00 | -884.430 eV | 0.30% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.395 | 6.373 | 11.853 | 90.00 | 90.00 | 90.00 | -890.647 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.825 | 6.453 | 12.193 | 90.00 | 90.00 | 90.00 | -106900.559 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.057 | 6.514 | 12.366 | 90.00 | 90.00 | 90.00 | -884.274 eV | 1.30% | 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.