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) | 13.255 | 18.369 | 10.040 | 90.00 | 103.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.095 | 18.053 | 9.936 | 90.00 | 103.40 | 90.00 | -1558.289 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 13.059 | 17.830 | 9.829 | 90.00 | 102.47 | 90.00 | -174303.181 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 13.243 | 18.251 | 10.025 | 90.00 | 103.09 | 90.00 | -1551.920 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.008 | 17.851 | 10.027 | 90.00 | 103.58 | 90.00 | -1558.101 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.042 | 17.685 | 9.943 | 90.00 | 102.33 | 90.00 | -174303.180 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.082 | 18.039 | 10.101 | 90.00 | 102.83 | 90.00 | -1551.620 eV | 0.65% | 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.