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) | 9.545 | 10.777 | 23.126 | 90.00 | 113.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.497 | 10.525 | 22.359 | 90.00 | 111.24 | 90.00 | -1498.891 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 9.330 | 10.424 | 23.030 | 90.00 | 113.39 | 90.00 | -164112.835 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 9.532 | 10.763 | 23.102 | 90.00 | 113.10 | 90.00 | -1493.166 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.498 | 10.522 | 22.367 | 90.00 | 111.26 | 90.00 | -1498.886 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.164 | 10.300 | 22.756 | 90.00 | 111.46 | 90.00 | -164113.131 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.439 | 10.693 | 22.969 | 90.00 | 112.61 | 90.00 | -1493.135 eV | 0.47% | 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.