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) | 8.339 | 10.139 | 10.493 | 98.53 | 100.50 | 101.16 | - | - | Download CIF |
| MACE | P-1 (2) | 8.173 | 9.869 | 10.178 | 98.49 | 101.39 | 100.37 | -557.018 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 8.290 | 9.893 | 10.232 | 97.48 | 101.84 | 101.15 | -67557.989 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 8.343 | 10.143 | 10.499 | 98.51 | 100.51 | 101.17 | -554.223 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.391 | 9.100 | 10.540 | 95.33 | 105.24 | 98.60 | -557.070 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.329 | 9.482 | 10.508 | 96.16 | 103.07 | 100.03 | -67557.993 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.407 | 9.665 | 10.726 | 96.87 | 102.22 | 99.39 | -554.158 eV | 1.76% | 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.