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) | 8.641 | 9.143 | 11.001 | 107.74 | 104.90 | 102.37 | - | - | Download CIF |
| MACE | P-1 (2) | 8.502 | 8.855 | 10.793 | 108.61 | 105.28 | 101.69 | -517.488 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 8.393 | 8.985 | 10.683 | 107.43 | 105.43 | 102.34 | -49019.393 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 8.581 | 9.092 | 10.938 | 107.61 | 104.92 | 102.40 | -515.620 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.510 | 8.732 | 10.848 | 108.27 | 106.40 | 101.26 | -517.501 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.364 | 8.957 | 10.634 | 106.80 | 105.53 | 102.58 | -49019.391 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.541 | 8.987 | 10.924 | 107.12 | 104.67 | 102.51 | -515.614 eV | 0.69% | 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.