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) | 11.859 | 10.733 | 19.758 | 90.00 | 120.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.878 | 10.449 | 19.358 | 90.00 | 121.74 | 90.00 | -1446.325 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 11.668 | 10.444 | 19.505 | 90.00 | 120.51 | 90.00 | -150188.566 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 11.863 | 10.735 | 19.763 | 90.00 | 120.02 | 90.00 | -1441.953 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.880 | 10.485 | 19.168 | 90.00 | 121.50 | 90.00 | -1446.310 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.621 | 10.500 | 19.361 | 90.00 | 119.98 | 90.00 | -150188.556 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.880 | 10.790 | 19.209 | 90.00 | 117.48 | 90.00 | -1441.706 eV | 0.82% | 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.