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) | 8.959 | 10.111 | 23.157 | 90.00 | 100.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.736 | 9.823 | 22.833 | 90.00 | 100.90 | 90.00 | -1391.265 eV | 1.16% | Download CIF |
| MACE-OFF | P21 (4) | 8.685 | 9.803 | 22.769 | 90.00 | 100.80 | 90.00 | -148026.575 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21 (4) | 8.882 | 10.045 | 23.156 | 90.00 | 100.53 | 90.00 | -1383.347 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 8.798 | 9.780 | 22.759 | 90.00 | 100.68 | 90.00 | -1391.266 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.756 | 9.740 | 22.635 | 90.00 | 101.10 | 90.00 | -148026.571 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 8.903 | 9.955 | 23.026 | 90.00 | 101.12 | 90.00 | -1383.375 eV | 0.52% | 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.