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) | 7.116 | 9.452 | 13.895 | 86.43 | 84.17 | 68.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.211 | 9.067 | 13.449 | 91.00 | 96.42 | 110.26 | -563.339 eV | 6.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.915 | 9.461 | 13.584 | 90.25 | 94.38 | 111.39 | -83769.513 kJ/mol | 6.14% | Download CIF |
| UMA Best | P-1 (2) | 7.145 | 9.510 | 13.904 | 86.28 | 84.13 | 68.40 | -560.591 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.466 | 8.753 | 14.418 | 88.15 | 79.71 | 69.12 | -562.824 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.299 | 9.145 | 13.383 | 88.07 | 89.47 | 67.41 | -83769.279 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.752 | 9.127 | 13.605 | 86.66 | 86.66 | 66.87 | -560.130 eV | 2.80% | 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.