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) | 6.101 | 10.652 | 14.552 | 106.69 | 101.22 | 100.20 | - | - | Download CIF |
| MACE | P-1 (2) | 5.958 | 10.431 | 14.115 | 106.58 | 101.25 | 100.11 | -576.777 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 5.813 | 10.390 | 13.960 | 106.00 | 101.02 | 99.26 | -57467.894 kJ/mol | 2.04% | Download CIF |
| UMA Best | P-1 (2) | 6.024 | 10.597 | 14.438 | 106.56 | 101.18 | 100.04 | -574.052 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.916 | 10.472 | 13.878 | 106.42 | 99.51 | 100.80 | -576.629 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.857 | 10.283 | 13.960 | 104.81 | 100.94 | 100.06 | -57467.873 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.993 | 10.489 | 14.374 | 105.92 | 100.71 | 100.34 | -574.012 eV | 0.88% | 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.