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) | 6.281 | 7.613 | 28.218 | 90.00 | 100.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.923 | 6.687 | 27.979 | 90.00 | 103.28 | 90.00 | -872.235 eV | 4.14% | Download CIF |
| MACE-OFF | P21/c (14) | 6.248 | 7.278 | 27.774 | 90.00 | 99.32 | 90.00 | -101842.155 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 6.306 | 7.588 | 27.939 | 90.00 | 100.03 | 90.00 | -868.134 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.930 | 6.668 | 28.000 | 90.00 | 103.23 | 90.00 | -872.267 eV | 4.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.772 | 7.740 | 27.383 | 90.00 | 96.30 | 90.00 | -101842.303 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.030 | 7.583 | 28.540 | 90.00 | 96.49 | 90.00 | -867.489 eV | 1.28% | 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.