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) | 24.738 | 3.827 | 13.277 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.620 | 3.756 | 12.908 | 90.00 | 90.00 | 90.00 | -812.306 eV | 1.37% | Download CIF |
| MACE-OFF | Pna21 (33) | 22.656 | 3.959 | 13.339 | 90.00 | 90.00 | 90.00 | -111092.734 kJ/mol | 2.05% | Download CIF |
| UMA Best | Pna21 (33) | 24.855 | 3.871 | 13.415 | 90.00 | 90.00 | 90.00 | -809.148 eV | 0.45% | Download CIF |
| GAFF+MACE | Pna21 (33) | 25.411 | 3.714 | 12.970 | 90.00 | 90.00 | 90.00 | -812.365 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 22.711 | 3.949 | 13.297 | 90.00 | 90.00 | 90.00 | -111092.730 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | Pna21 (33) | 23.643 | 3.842 | 13.592 | 90.00 | 90.00 | 90.00 | -808.968 eV | 1.20% | 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.