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 | C2/c (15) | 29.822 | 5.753 | 8.026 | 90.00 | 92.65 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.681 | 5.736 | 8.096 | 90.00 | 93.15 | 90.00 | -988.172 eV | 0.32% | Download CIF |
| MACE-OFF | C2/c (15) | 29.548 | 5.746 | 7.461 | 90.00 | 93.15 | 90.00 | -103113.206 kJ/mol | 1.39% | Download CIF |
| UMA Best | C2/c (15) | 29.847 | 5.758 | 8.040 | 90.00 | 92.73 | 90.00 | -984.619 eV | 0.06% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.630 | 5.528 | 8.459 | 90.00 | 93.73 | 90.00 | -988.138 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.460 | 5.675 | 7.522 | 90.00 | 93.08 | 90.00 | -103113.162 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.666 | 5.589 | 8.324 | 90.00 | 93.70 | 90.00 | -984.614 eV | 1.28% | 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.