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) | 7.209 | 12.671 | 8.370 | 90.00 | 98.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.187 | 12.465 | 8.194 | 90.00 | 99.01 | 90.00 | -512.259 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 7.086 | 12.444 | 8.207 | 90.00 | 98.27 | 90.00 | -57201.793 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 7.211 | 12.681 | 8.377 | 90.00 | 98.37 | 90.00 | -510.165 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.200 | 12.484 | 8.164 | 90.00 | 98.92 | 90.00 | -512.255 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.002 | 12.504 | 8.180 | 90.00 | 98.08 | 90.00 | -57201.785 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 7.106 | 12.696 | 8.303 | 90.00 | 98.14 | 90.00 | -510.161 eV | 0.43% | 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.