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) | 10.041 | 6.207 | 11.892 | 90.00 | 103.47 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.955 | 5.891 | 12.202 | 90.00 | 105.32 | 90.00 | -446.816 eV | 1.60% | Download CIF |
| MACE-OFF | P21 (4) | 9.933 | 6.196 | 11.814 | 90.00 | 103.31 | 90.00 | -69910.473 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21 (4) | 10.067 | 6.220 | 11.921 | 90.00 | 103.52 | 90.00 | -443.331 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 9.865 | 5.854 | 12.745 | 90.00 | 106.55 | 90.00 | -446.799 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.763 | 6.399 | 11.405 | 90.00 | 98.87 | 90.00 | -69910.419 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21 (4) | 10.371 | 6.458 | 11.307 | 90.00 | 100.41 | 90.00 | -443.025 eV | 2.32% | 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.