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) | 9.848 | 4.697 | 11.241 | 90.00 | 121.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.997 | 4.696 | 10.973 | 90.00 | 121.06 | 90.00 | -304.970 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 9.610 | 4.612 | 11.001 | 90.00 | 121.16 | 90.00 | -32941.960 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 9.857 | 4.701 | 11.252 | 90.00 | 121.08 | 90.00 | -303.380 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 9.097 | 5.324 | 9.782 | 90.00 | 110.92 | 90.00 | -304.957 eV | 6.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.117 | 5.021 | 9.751 | 90.00 | 109.60 | 90.00 | -32941.948 kJ/mol | 5.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.282 | 5.278 | 11.112 | 90.00 | 122.23 | 90.00 | -303.330 eV | 3.32% | 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.