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) | 10.460 | 14.076 | 16.692 | 90.00 | 127.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.606 | 14.255 | 15.607 | 90.00 | 128.59 | 90.00 | -1371.660 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 10.300 | 13.810 | 16.372 | 90.00 | 128.01 | 90.00 | -156543.662 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 10.444 | 14.055 | 16.645 | 90.00 | 127.20 | 90.00 | -1366.809 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.606 | 14.253 | 15.617 | 90.00 | 128.61 | 90.00 | -1371.660 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.359 | 13.957 | 16.068 | 90.00 | 127.02 | 90.00 | -157841.057 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.444 | 14.036 | 16.678 | 90.00 | 127.44 | 90.00 | -1366.759 eV | 0.11% | 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.