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) | 10.521 | 19.602 | 12.040 | 90.00 | 119.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.126 | 19.648 | 11.992 | 90.00 | 119.92 | 90.00 | -1467.598 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.351 | 18.601 | 11.883 | 90.00 | 119.91 | 90.00 | -143837.950 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 10.460 | 19.405 | 12.022 | 90.00 | 119.75 | 90.00 | -1463.229 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.206 | 19.522 | 12.036 | 90.00 | 120.00 | 90.00 | -1467.209 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.245 | 18.836 | 12.013 | 90.00 | 120.02 | 90.00 | -143837.803 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.297 | 19.517 | 12.086 | 90.00 | 120.26 | 90.00 | -1463.160 eV | 0.52% | 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.