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) | 14.091 | 10.764 | 7.606 | 90.00 | 100.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.719 | 10.868 | 7.456 | 90.00 | 103.50 | 90.00 | -741.599 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 14.022 | 10.385 | 7.271 | 90.00 | 101.16 | 90.00 | -85216.725 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 14.092 | 10.731 | 7.584 | 90.00 | 100.32 | 90.00 | -739.097 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.733 | 10.878 | 7.438 | 90.00 | 103.50 | 90.00 | -741.596 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.107 | 10.481 | 7.171 | 90.00 | 102.76 | 90.00 | -85216.676 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.188 | 10.691 | 7.412 | 90.00 | 102.49 | 90.00 | -739.052 eV | 0.85% | 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.