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) | 6.684 | 9.555 | 13.456 | 90.00 | 100.01 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.718 | 9.570 | 13.463 | 90.00 | 99.64 | 90.00 | -567.614 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 6.595 | 9.693 | 12.958 | 90.00 | 98.27 | 90.00 | -96411.161 kJ/mol | 1.24% | Download CIF |
| UMA | P21/c (14) | 6.746 | 9.671 | 13.644 | 90.00 | 100.11 | 90.00 | -565.828 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.874 | 10.939 | 13.241 | 90.00 | 91.48 | 90.00 | -567.789 eV | 5.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.295 | 10.295 | 12.647 | 90.00 | 94.21 | 90.00 | -96411.123 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.949 | 10.769 | 14.229 | 90.00 | 95.88 | 90.00 | -565.693 eV | 5.29% | 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.