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) | 18.023 | 10.172 | 15.617 | 90.00 | 103.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.473 | 10.527 | 15.214 | 90.00 | 100.45 | 90.00 | -1833.486 eV | 2.73% | Download CIF |
| MACE-OFF | P21/c (14) | 17.881 | 9.851 | 15.314 | 90.00 | 104.85 | 90.00 | -215190.486 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 18.063 | 10.036 | 15.628 | 90.00 | 103.87 | 90.00 | -1832.264 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.585 | 9.564 | 15.166 | 90.00 | 104.55 | 90.00 | -1832.439 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.101 | 9.599 | 15.423 | 90.00 | 104.90 | 90.00 | -215190.302 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.332 | 9.827 | 15.538 | 90.00 | 104.19 | 90.00 | -1832.022 eV | 0.99% | 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.