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) | 11.275 | 10.173 | 18.200 | 90.00 | 124.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.186 | 10.035 | 17.895 | 90.00 | 124.50 | 90.00 | -1211.259 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 11.171 | 10.065 | 17.743 | 90.00 | 124.20 | 90.00 | -115192.678 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 11.278 | 10.197 | 18.237 | 90.00 | 124.01 | 90.00 | -1206.067 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.373 | 10.042 | 18.535 | 90.00 | 127.51 | 90.00 | -1211.965 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.509 | 9.932 | 18.136 | 90.00 | 127.85 | 90.00 | -115192.690 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.667 | 10.117 | 18.795 | 90.00 | 127.35 | 90.00 | -1205.924 eV | 1.52% | 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.