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) | 8.948 | 25.049 | 9.377 | 90.00 | 106.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.814 | 24.557 | 9.090 | 90.00 | 106.74 | 90.00 | -1315.382 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 8.610 | 24.852 | 9.074 | 90.00 | 105.98 | 90.00 | -135288.045 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 8.884 | 25.030 | 9.301 | 90.00 | 105.90 | 90.00 | -1309.726 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 8.979 | 24.278 | 9.039 | 90.00 | 107.57 | 90.00 | -1315.399 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.604 | 24.255 | 9.238 | 90.00 | 106.98 | 90.00 | -135288.002 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 8.797 | 24.320 | 9.644 | 90.00 | 107.71 | 90.00 | -1309.641 eV | 1.39% | 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.