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 | P21 (4) | 4.411 | 24.684 | 10.624 | 90.00 | 94.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.378 | 24.025 | 10.575 | 90.00 | 92.79 | 90.00 | -752.294 eV | 0.77% | Download CIF |
| MACE-OFF | P21 (4) | 4.187 | 24.783 | 10.539 | 90.00 | 95.71 | 90.00 | -93006.948 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21 (4) | 4.413 | 24.701 | 10.642 | 90.00 | 94.26 | 90.00 | -748.152 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.155 | 24.425 | 10.878 | 90.00 | 90.34 | 90.00 | -752.415 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.104 | 24.987 | 10.707 | 90.00 | 95.60 | 90.00 | -93006.813 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21 (4) | 4.318 | 24.994 | 10.827 | 90.00 | 94.64 | 90.00 | -747.986 eV | 0.93% | 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.