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) | 7.101 | 25.480 | 8.264 | 90.00 | 120.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.103 | 25.488 | 8.217 | 90.00 | 123.81 | 90.00 | -842.564 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 6.961 | 24.731 | 8.172 | 90.00 | 119.06 | 90.00 | -101294.616 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 7.100 | 25.537 | 8.255 | 90.00 | 120.12 | 90.00 | -840.742 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.164 | 25.162 | 8.123 | 90.00 | 123.11 | 90.00 | -842.643 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.919 | 25.497 | 8.207 | 90.00 | 121.07 | 90.00 | -101294.486 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.110 | 25.875 | 8.258 | 90.00 | 121.80 | 90.00 | -840.585 eV | 0.44% | 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.