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 (4) | 10.228 | 26.123 | 13.981 | 90.00 | 91.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.091 | 24.967 | 13.860 | 90.00 | 90.00 | 90.00 | -2379.735 eV | 1.22% | Download CIF |
| MACE-OFF | P21 (4) | 9.988 | 25.690 | 13.900 | 90.00 | 90.80 | 90.00 | -298680.766 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 10.228 | 26.127 | 13.985 | 90.00 | 91.25 | 90.00 | -2369.458 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.593 | 23.567 | 13.611 | 90.00 | 90.30 | 90.00 | -2379.943 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.096 | 25.152 | 13.940 | 90.00 | 90.16 | 90.00 | -298680.702 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21 (4) | 10.309 | 25.450 | 14.053 | 90.00 | 90.87 | 90.00 | -2368.825 eV | 0.68% | 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.