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) | 6.365 | 9.850 | 17.683 | 82.19 | 85.97 | 72.06 | - | - | Download CIF |
| MACE | P-1 (2) | 6.242 | 9.759 | 17.101 | 81.70 | 85.10 | 71.38 | -692.544 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 6.168 | 9.614 | 17.440 | 95.52 | 95.15 | 108.24 | -87128.459 kJ/mol | 6.58% | Download CIF |
| UMA Best | P-1 (2) | 6.356 | 9.840 | 17.645 | 82.19 | 86.03 | 71.95 | -687.323 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.682 | 9.767 | 15.987 | 99.75 | 90.49 | 103.30 | -692.725 eV | 7.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.760 | 9.486 | 16.623 | 83.83 | 88.65 | 74.41 | -87128.166 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.878 | 9.544 | 16.874 | 83.62 | 88.94 | 75.04 | -687.065 eV | 3.31% | 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.