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 | Cc (9) | 47.514 | 7.101 | 6.129 | 90.00 | 96.04 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 47.844 | 7.167 | 6.087 | 90.00 | 95.01 | 90.00 | -1457.882 eV | 0.48% | Download CIF |
| MACE-OFF | Cc (9) | 47.344 | 6.949 | 5.948 | 90.00 | 95.87 | 90.00 | -149603.743 kJ/mol | 0.93% | Download CIF |
| UMA Best | Cc (9) | 47.739 | 7.134 | 6.147 | 90.00 | 95.98 | 90.00 | -1451.520 eV | 0.21% | Download CIF |
| GAFF+MACE | Cc (9) | 48.201 | 7.199 | 5.933 | 90.00 | 96.20 | 90.00 | -1457.495 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 48.166 | 7.004 | 5.830 | 90.00 | 96.32 | 90.00 | -149603.524 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Cc (9) | 48.270 | 7.229 | 6.016 | 90.00 | 96.81 | 90.00 | -1451.432 eV | 0.94% | 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.