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) | 9.199 | 4.621 | 25.219 | 90.00 | 93.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.042 | 4.552 | 24.758 | 90.00 | 93.60 | 90.00 | -702.910 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 9.308 | 4.490 | 25.208 | 90.00 | 92.78 | 90.00 | -88708.424 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 9.212 | 4.629 | 25.254 | 90.00 | 93.34 | 90.00 | -700.602 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.140 | 4.475 | 24.802 | 90.00 | 92.95 | 90.00 | -702.891 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.410 | 4.360 | 25.347 | 90.00 | 90.48 | 90.00 | -88708.399 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.576 | 4.425 | 25.614 | 90.00 | 90.37 | 90.00 | -700.493 eV | 1.93% | 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.