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) | 8.998 | 17.629 | 11.060 | 90.00 | 103.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.475 | 16.644 | 10.239 | 90.00 | 100.12 | 90.00 | -1182.799 eV | 3.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.892 | 17.425 | 10.775 | 90.00 | 104.06 | 90.00 | -141304.190 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 8.996 | 17.620 | 11.040 | 90.00 | 103.39 | 90.00 | -1177.005 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.460 | 16.707 | 10.241 | 90.00 | 100.18 | 90.00 | -1182.786 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.698 | 17.425 | 10.746 | 90.00 | 103.93 | 90.00 | -141304.274 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.915 | 17.668 | 11.057 | 90.00 | 103.24 | 90.00 | -1177.005 eV | 0.20% | 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.