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) | 5.652 | 12.958 | 14.058 | 106.55 | 91.76 | 91.30 | - | - | Download CIF |
| MACE | P-1 (2) | 5.476 | 12.499 | 14.009 | 71.97 | 86.65 | 89.89 | -583.331 eV | 4.97% | Download CIF |
| MACE-OFF | P-1 (2) | 5.490 | 12.639 | 14.140 | 109.12 | 91.50 | 91.14 | -90649.650 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 5.687 | 12.986 | 14.168 | 106.75 | 91.75 | 91.33 | -582.711 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.784 | 5.435 | 15.291 | 90.00 | 120.56 | 90.00 | -583.177 eV | 36.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.786 | 5.473 | 15.334 | 90.00 | 120.74 | 90.00 | -90649.537 kJ/mol | 36.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.113 | 5.670 | 15.822 | 90.00 | 122.44 | 90.00 | -582.594 eV | 37.96% | 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.