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) | 13.525 | 7.648 | 17.748 | 90.00 | 97.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.207 | 7.139 | 16.917 | 90.00 | 96.91 | 90.00 | -1210.228 eV | 2.83% | Download CIF |
| MACE-OFF | P21/c (14) | 13.373 | 7.642 | 17.497 | 90.00 | 98.27 | 90.00 | -139997.736 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 13.532 | 7.652 | 17.757 | 90.00 | 97.94 | 90.00 | -1206.774 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.174 | 7.733 | 17.309 | 90.00 | 99.85 | 90.00 | -1209.494 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.090 | 7.827 | 17.242 | 90.00 | 99.71 | 90.00 | -139997.879 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.489 | 7.909 | 17.493 | 90.00 | 99.01 | 90.00 | -1206.545 eV | 0.95% | 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.