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) | 4.833 | 23.536 | 8.912 | 90.00 | 98.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.665 | 23.080 | 8.891 | 90.00 | 97.69 | 90.00 | -644.385 eV | 0.97% | Download CIF |
| MACE-OFF | P21 (4) | 4.808 | 22.961 | 8.513 | 90.00 | 97.42 | 90.00 | -67371.820 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 4.806 | 23.446 | 8.859 | 90.00 | 97.86 | 90.00 | -642.129 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 4.707 | 23.380 | 8.657 | 90.00 | 97.34 | 90.00 | -643.890 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.808 | 23.304 | 8.438 | 90.00 | 97.11 | 90.00 | -67371.791 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21 (4) | 4.818 | 23.630 | 8.562 | 90.00 | 97.22 | 90.00 | -642.080 eV | 0.85% | 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.