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) | 8.174 | 16.612 | 9.086 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.443 | 16.211 | 8.674 | 90.00 | 90.00 | 90.00 | -767.206 eV | 1.71% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.020 | 16.075 | 9.142 | 90.00 | 90.00 | 90.00 | -129537.704 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pna21 (33) | 8.219 | 16.663 | 9.077 | 90.00 | 90.00 | 90.00 | -763.137 eV | 0.16% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.505 | 16.202 | 8.510 | 90.00 | 90.00 | 90.00 | -767.440 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.061 | 16.175 | 9.100 | 90.00 | 90.00 | 90.00 | -129537.654 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.336 | 16.626 | 9.043 | 90.00 | 90.00 | 90.00 | -763.040 eV | 0.42% | 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.