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) | 8.716 | 5.696 | 22.484 | 90.00 | 106.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.023 | 5.789 | 22.090 | 90.00 | 99.54 | 90.00 | -755.096 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 8.580 | 5.665 | 22.209 | 90.00 | 106.22 | 90.00 | -97021.228 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 8.735 | 5.710 | 22.528 | 90.00 | 106.04 | 90.00 | -748.950 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.047 | 5.758 | 22.113 | 90.00 | 100.18 | 90.00 | -755.059 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.529 | 5.635 | 22.033 | 90.00 | 104.98 | 90.00 | -97021.270 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.529 | 5.799 | 22.539 | 90.00 | 104.12 | 90.00 | -748.845 eV | 0.88% | 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.