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) | 13.111 | 8.491 | 17.825 | 90.00 | 105.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.183 | 8.290 | 17.602 | 90.00 | 106.52 | 90.00 | -1262.265 eV | 0.77% | Download CIF |
| MACE-OFF | P21 (4) | 12.992 | 8.167 | 17.808 | 90.00 | 107.64 | 90.00 | -153587.666 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 13.116 | 8.493 | 17.831 | 90.00 | 105.72 | 90.00 | -1255.026 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 13.204 | 8.178 | 17.663 | 90.00 | 106.11 | 90.00 | -1262.266 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.981 | 8.047 | 18.104 | 90.00 | 106.32 | 90.00 | -153587.474 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 13.070 | 8.320 | 18.339 | 90.00 | 105.34 | 90.00 | -1254.825 eV | 0.90% | 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.