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) | 9.360 | 20.574 | 9.191 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.979 | 19.503 | 9.590 | 90.00 | 92.13 | 90.00 | -1241.793 eV | 2.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.444 | 18.517 | 7.755 | 90.00 | 91.20 | 90.00 | -135908.215 kJ/mol | 4.53% | Download CIF |
| UMA Best | P21/c (14) | 9.288 | 20.388 | 9.175 | 90.00 | 90.56 | 90.00 | -1238.605 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.162 | 19.765 | 9.295 | 90.00 | 90.43 | 90.00 | -1241.616 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.098 | 20.323 | 9.003 | 90.00 | 92.11 | 90.00 | -137201.930 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.276 | 20.342 | 9.176 | 90.00 | 90.48 | 90.00 | -1238.547 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.