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) | 9.264 | 9.198 | 9.394 | 90.00 | 105.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.665 | 8.952 | 8.370 | 90.00 | 106.84 | 90.00 | -488.113 eV | 4.86% | Download CIF |
| MACE-OFF | P21/c (14) | 9.151 | 9.207 | 8.757 | 90.00 | 104.78 | 90.00 | -67818.969 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 9.280 | 9.224 | 9.394 | 90.00 | 106.08 | 90.00 | -486.891 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.787 | 8.985 | 8.092 | 90.00 | 103.73 | 90.00 | -488.030 eV | 5.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.547 | 9.225 | 8.289 | 90.00 | 102.87 | 90.00 | -67818.951 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.237 | 9.118 | 8.245 | 90.00 | 103.08 | 90.00 | -486.911 eV | 4.20% | 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.