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 | P-1 (2) | 8.438 | 9.609 | 10.546 | 72.95 | 86.13 | 89.81 | - | - | Download CIF |
| MACE | P-1 (2) | 8.341 | 9.428 | 10.207 | 73.16 | 85.70 | 89.54 | -542.102 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 8.447 | 9.173 | 10.012 | 106.65 | 92.47 | 90.85 | -55113.685 kJ/mol | 5.42% | Download CIF |
| UMA Best | P-1 (2) | 8.448 | 9.609 | 10.544 | 73.01 | 86.29 | 89.93 | -539.425 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.597 | 9.332 | 9.978 | 73.34 | 83.59 | 86.14 | -542.111 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.869 | 9.411 | 9.487 | 76.53 | 78.96 | 76.34 | -55113.586 kJ/mol | 5.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.174 | 9.632 | 9.669 | 75.24 | 74.92 | 76.75 | -539.195 eV | 5.34% | 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.