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) | 7.830 | 10.416 | 7.237 | 90.00 | 106.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.574 | 10.100 | 7.322 | 90.00 | 110.16 | 90.00 | -423.679 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.796 | 10.185 | 7.090 | 90.00 | 104.50 | 90.00 | -57243.559 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 7.847 | 10.320 | 7.266 | 90.00 | 106.13 | 90.00 | -423.929 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.072 | 10.054 | 6.697 | 90.00 | 106.26 | 90.00 | -423.214 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.285 | 9.250 | 7.008 | 90.00 | 112.11 | 90.00 | -57243.117 kJ/mol | 6.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.315 | 9.358 | 7.475 | 90.00 | 112.80 | 90.00 | -423.722 eV | 6.03% | 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.