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) | 25.841 | 6.418 | 22.513 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.255 | 6.140 | 22.159 | 90.00 | 90.00 | 90.00 | -2539.173 eV | 1.36% | Download CIF |
| MACE-OFF | Pna21 (33) | 25.135 | 6.362 | 22.232 | 90.00 | 90.00 | 90.00 | -278464.994 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pna21 (33) | 25.845 | 6.419 | 22.517 | 90.00 | 90.00 | 90.00 | -2530.211 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 25.233 | 6.148 | 22.101 | 90.00 | 90.00 | 90.00 | -2539.193 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 24.908 | 6.425 | 22.108 | 90.00 | 90.00 | 90.00 | -278464.960 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pna21 (33) | 25.530 | 6.520 | 22.285 | 90.00 | 90.00 | 90.00 | -2530.032 eV | 0.64% | 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.