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) | 14.051 | 5.159 | 42.017 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.764 | 5.277 | 41.506 | 90.00 | 90.00 | 90.00 | -2033.901 eV | 0.92% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.994 | 5.070 | 41.390 | 90.00 | 90.00 | 90.00 | -255923.246 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pna21 (33) | 14.051 | 5.159 | 42.020 | 90.00 | 90.00 | 90.00 | -2029.971 eV | 0.00% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.608 | 5.122 | 42.110 | 90.00 | 90.00 | 90.00 | -2033.651 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.680 | 4.940 | 42.533 | 90.00 | 90.00 | 90.00 | -255922.978 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.998 | 5.139 | 42.258 | 90.00 | 90.00 | 90.00 | -2029.621 eV | 0.22% | 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.