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) | 7.201 | 10.323 | 7.211 | 90.00 | 96.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.200 | 10.147 | 7.304 | 90.00 | 95.44 | 90.00 | -364.325 eV | 0.56% | Download CIF |
| MACE-OFF | P21 (4) | 7.066 | 10.138 | 7.085 | 90.00 | 95.76 | 90.00 | -48661.311 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 7.205 | 10.329 | 7.212 | 90.00 | 96.12 | 90.00 | -363.605 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.141 | 10.141 | 7.410 | 90.00 | 94.24 | 90.00 | -364.314 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.995 | 10.129 | 7.092 | 90.00 | 94.90 | 90.00 | -48661.296 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21 (4) | 7.149 | 10.295 | 7.251 | 90.00 | 96.28 | 90.00 | -363.602 eV | 0.27% | 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.