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) | 7.867 | 20.734 | 10.079 | 90.00 | 90.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.643 | 20.744 | 9.991 | 90.00 | 90.80 | 90.00 | -1091.727 eV | 0.66% | Download CIF |
| MACE-OFF | P21 (4) | 7.688 | 20.344 | 9.908 | 90.00 | 90.17 | 90.00 | -136858.525 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 7.868 | 20.740 | 10.080 | 90.00 | 90.44 | 90.00 | -1086.634 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.650 | 20.774 | 9.959 | 90.00 | 90.95 | 90.00 | -1091.716 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.705 | 20.373 | 9.834 | 90.00 | 90.07 | 90.00 | -136858.523 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 7.890 | 20.646 | 10.098 | 90.00 | 90.00 | 90.00 | -1086.465 eV | 0.19% | 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.