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 | P212121 (19) | 8.453 | 14.795 | 15.097 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.493 | 14.319 | 14.669 | 90.00 | 90.00 | 90.00 | -1310.026 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 8.304 | 14.310 | 14.759 | 90.00 | 90.00 | 90.00 | -115596.160 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 8.412 | 14.711 | 14.997 | 90.00 | 90.00 | 90.00 | -1305.151 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.476 | 13.434 | 14.210 | 90.00 | 90.00 | 90.00 | -1309.857 eV | 4.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.607 | 13.239 | 14.040 | 90.00 | 90.00 | 90.00 | -115595.829 kJ/mol | 5.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.622 | 13.383 | 14.337 | 90.00 | 90.00 | 90.00 | -1304.718 eV | 4.73% | 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.