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) | 7.962 | 24.157 | 4.880 | 90.00 | 104.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.690 | 23.601 | 4.860 | 90.00 | 105.80 | 90.00 | -603.137 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 7.293 | 19.714 | 4.929 | 90.00 | 105.79 | 90.00 | -75622.473 kJ/mol | 4.74% | Download CIF |
| UMA | P21/c (14) | 7.910 | 24.198 | 4.869 | 90.00 | 104.75 | 90.00 | -599.860 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.789 | 22.903 | 4.872 | 90.00 | 106.76 | 90.00 | -603.144 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.812 | 22.510 | 4.914 | 90.00 | 105.06 | 90.00 | -76263.389 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.922 | 24.164 | 4.859 | 90.00 | 104.78 | 90.00 | -599.857 eV | 0.18% | 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.