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) | 8.829 | 10.042 | 10.649 | 104.72 | 103.31 | 100.33 | - | - | Download CIF |
| MACE | P-1 (2) | 8.573 | 9.733 | 10.510 | 104.62 | 102.40 | 99.86 | -572.875 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 8.833 | 9.636 | 10.353 | 103.36 | 105.67 | 98.99 | -70287.202 kJ/mol | 1.61% | Download CIF |
| UMA Best | P-1 (2) | 8.831 | 10.044 | 10.650 | 104.72 | 103.34 | 100.30 | -572.061 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.558 | 9.572 | 10.464 | 103.90 | 100.13 | 101.28 | -572.900 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.981 | 9.561 | 10.428 | 100.43 | 105.88 | 102.63 | -70287.110 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.040 | 9.772 | 10.676 | 100.91 | 105.25 | 102.69 | -571.971 eV | 1.64% | 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.