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) | 10.278 | 14.417 | 23.843 | 90.00 | 108.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.936 | 14.556 | 24.098 | 90.00 | 109.25 | 90.00 | -2273.499 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 10.179 | 14.295 | 23.666 | 90.00 | 107.86 | 90.00 | -276549.497 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 10.280 | 14.420 | 23.848 | 90.00 | 108.33 | 90.00 | -2265.373 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.941 | 14.510 | 24.139 | 90.00 | 109.36 | 90.00 | -2273.501 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.157 | 14.119 | 23.944 | 90.00 | 108.19 | 90.00 | -276549.447 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.225 | 14.299 | 24.105 | 90.00 | 108.39 | 90.00 | -2265.190 eV | 0.41% | 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.