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) | 8.228 | 8.653 | 9.416 | 100.30 | 115.32 | 96.20 | - | - | Download CIF |
| MACE | P-1 (2) | 7.754 | 8.561 | 9.288 | 74.71 | 66.38 | 83.76 | -405.527 eV | 9.42% | Download CIF |
| MACE-OFF | P-1 (2) | 8.214 | 8.244 | 9.078 | 95.94 | 116.38 | 98.80 | -54912.193 kJ/mol | 2.16% | Download CIF |
| UMA Best | P-1 (2) | 8.186 | 8.621 | 9.389 | 100.38 | 115.24 | 96.20 | -404.087 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.913 | 8.849 | 8.928 | 104.11 | 109.69 | 90.93 | -405.088 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.612 | 8.759 | 9.210 | 75.09 | 71.08 | 88.96 | -54911.793 kJ/mol | 8.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.720 | 9.215 | 9.565 | 104.61 | 113.14 | 95.29 | -403.562 eV | 3.06% | 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.