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) | 7.161 | 13.997 | 8.544 | 90.00 | 112.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.077 | 14.320 | 8.134 | 90.00 | 114.81 | 90.00 | -521.096 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 7.780 | 12.559 | 6.774 | 90.00 | 105.50 | 90.00 | -61463.410 kJ/mol | 7.30% | Download CIF |
| UMA Best | P21 (4) | 7.079 | 13.862 | 8.441 | 90.00 | 112.92 | 90.00 | -518.077 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.197 | 15.280 | 7.238 | 90.00 | 106.67 | 90.00 | -521.395 eV | 4.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.657 | 13.510 | 7.020 | 90.00 | 113.58 | 90.00 | -62033.500 kJ/mol | 7.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.477 | 13.968 | 7.045 | 90.00 | 112.48 | 90.00 | -517.986 eV | 6.07% | 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.