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) | 14.417 | 6.991 | 17.247 | 90.00 | 115.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.137 | 6.797 | 17.032 | 90.00 | 116.09 | 90.00 | -837.162 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 13.782 | 7.143 | 14.594 | 90.00 | 109.32 | 90.00 | -137649.920 kJ/mol | 4.20% | Download CIF |
| UMA Best | P21/c (14) | 14.419 | 6.991 | 17.246 | 90.00 | 115.11 | 90.00 | -1040.970 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.421 | 6.843 | 16.906 | 90.00 | 116.81 | 90.00 | -1042.740 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.327 | 6.944 | 16.998 | 90.00 | 115.28 | 90.00 | -138302.227 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.440 | 7.079 | 17.123 | 90.00 | 115.30 | 90.00 | -1040.895 eV | 0.37% | 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.