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 | P21/c (14) | 15.437 | 11.267 | 20.830 | 90.00 | 117.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.444 | 10.857 | 20.503 | 90.00 | 117.51 | 90.00 | -2159.906 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 15.068 | 10.764 | 20.584 | 90.00 | 117.12 | 90.00 | -224746.321 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 15.357 | 11.141 | 20.793 | 90.00 | 117.70 | 90.00 | -2149.543 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.577 | 10.644 | 20.509 | 90.00 | 117.12 | 90.00 | -2160.212 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.228 | 10.582 | 20.676 | 90.00 | 116.78 | 90.00 | -224746.291 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.495 | 10.894 | 20.756 | 90.00 | 116.59 | 90.00 | -2149.284 eV | 0.78% | 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.