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) | 4.944 | 20.655 | 9.858 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.788 | 20.225 | 9.639 | 90.00 | 93.73 | 90.00 | -652.993 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 4.994 | 20.006 | 9.206 | 90.00 | 92.00 | 90.00 | -86729.368 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 4.945 | 20.656 | 9.860 | 90.00 | 90.02 | 90.00 | -649.987 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.677 | 20.227 | 9.812 | 90.00 | 94.26 | 90.00 | -652.987 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.511 | 20.385 | 9.889 | 90.00 | 92.93 | 90.00 | -86729.307 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.706 | 20.513 | 10.146 | 90.00 | 91.99 | 90.00 | -649.920 eV | 1.59% | 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.