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) | 7.743 | 20.491 | 10.441 | 90.00 | 106.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.374 | 20.403 | 10.596 | 90.00 | 106.11 | 90.00 | -1096.395 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 7.563 | 20.118 | 10.122 | 90.00 | 106.08 | 90.00 | -120175.607 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 7.746 | 20.501 | 10.445 | 90.00 | 106.28 | 90.00 | -1091.104 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.789 | 20.159 | 10.356 | 90.00 | 105.65 | 90.00 | -1096.074 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.769 | 19.979 | 10.076 | 90.00 | 106.19 | 90.00 | -120175.527 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.880 | 20.347 | 10.432 | 90.00 | 106.91 | 90.00 | -1091.024 eV | 0.49% | 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.