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) | 12.688 | 10.718 | 22.228 | 90.00 | 116.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.277 | 10.565 | 21.030 | 90.00 | 117.21 | 90.00 | -1713.806 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.303 | 10.625 | 21.894 | 90.00 | 116.62 | 90.00 | -209475.499 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 12.557 | 10.726 | 22.163 | 90.00 | 116.75 | 90.00 | -1706.586 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.111 | 10.662 | 21.003 | 90.00 | 117.02 | 90.00 | -1713.823 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.048 | 10.697 | 21.993 | 90.00 | 115.54 | 90.00 | -209475.421 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.208 | 10.830 | 22.185 | 90.00 | 115.67 | 90.00 | -1706.465 eV | 0.93% | 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.