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) | 11.324 | 7.640 | 16.344 | 90.00 | 116.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.102 | 7.262 | 17.116 | 90.00 | 116.69 | 90.00 | -823.614 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 11.307 | 7.389 | 16.991 | 90.00 | 118.87 | 90.00 | -123319.067 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 11.207 | 7.665 | 16.774 | 90.00 | 117.00 | 90.00 | -818.626 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.827 | 7.315 | 17.380 | 90.00 | 116.26 | 90.00 | -823.622 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.698 | 7.821 | 16.382 | 90.00 | 115.64 | 90.00 | -123318.839 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.309 | 8.174 | 16.647 | 90.00 | 114.12 | 90.00 | -818.480 eV | 3.19% | 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.