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) | 7.734 | 7.224 | 13.928 | 90.00 | 90.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.766 | 7.278 | 13.298 | 90.00 | 90.79 | 90.00 | -523.317 eV | 0.97% | Download CIF |
| MACE-OFF | P21 (4) | 7.709 | 7.225 | 13.878 | 90.00 | 90.48 | 90.00 | -68076.525 kJ/mol | 0.13% | Download CIF |
| UMA Best | P21 (4) | 7.738 | 7.239 | 13.929 | 90.00 | 90.65 | 90.00 | -521.393 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 8.111 | 7.170 | 13.677 | 90.00 | 101.63 | 90.00 | -523.140 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.609 | 7.399 | 14.090 | 90.00 | 104.03 | 90.00 | -68076.408 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21 (4) | 8.131 | 7.320 | 13.977 | 90.00 | 106.51 | 90.00 | -521.189 eV | 2.61% | 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.