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/c (14) | 10.231 | 18.553 | 10.486 | 90.00 | 119.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.373 | 18.334 | 10.493 | 90.00 | 120.27 | 90.00 | -1246.651 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.141 | 18.343 | 10.401 | 90.00 | 119.09 | 90.00 | -126990.099 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 10.299 | 18.564 | 10.523 | 90.00 | 119.68 | 90.00 | -1243.226 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.248 | 18.389 | 10.633 | 90.00 | 118.87 | 90.00 | -1246.459 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.205 | 18.169 | 10.620 | 90.00 | 120.63 | 90.00 | -126989.999 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.271 | 18.507 | 10.644 | 90.00 | 119.86 | 90.00 | -1243.061 eV | 0.41% | 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.