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 (4) | 10.141 | 9.104 | 17.599 | 90.00 | 100.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.046 | 8.799 | 17.244 | 90.00 | 100.62 | 90.00 | -1053.823 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 9.816 | 9.054 | 17.463 | 90.00 | 101.20 | 90.00 | -110695.384 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 10.145 | 9.107 | 17.609 | 90.00 | 100.19 | 90.00 | -1049.371 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.565 | 9.977 | 16.138 | 90.00 | 93.82 | 90.00 | -1052.639 eV | 4.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.456 | 9.925 | 16.339 | 90.00 | 96.91 | 90.00 | -110694.892 kJ/mol | 4.13% | Download CIF |
| GAFF+UMA | P21 (4) | 9.700 | 10.081 | 16.442 | 90.00 | 95.52 | 90.00 | -1048.428 eV | 4.04% | 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.