Skip to content

BENCHMARKS.md

Latest commit

 

History

History
89 lines (82 loc) · 9.38 KB

BENCHMARKS.md

File metadata and controls

89 lines (82 loc) · 9.38 KB

Cheq Benchmarks

This benchmark compares the accuracy of Cheq (using Slater-Type Orbitals vs Gaussian-Type Orbitals) against OpenBabel's QEq implementation.

The reference values are taken directly from the original QEq paper (Rappe & Goddard, 1991).

Methodology

  • Cheq STO: Uses the default Slater-Type Orbital overlap integrals (analytical).
  • Cheq GTO: Uses the optional Gaussian-Type Orbital approximation (analytical).
  • OpenBabel: Re-implementation of OpenBabel's qeq.cpp logic in Rust, using the exact same parameters (data/qeq.txt) and GTO integral approximations.

Results

Note: The best result (lowest error) for each row is highlighted in bold.

Molecule Paper Result Cheq STO: Error (Result) Cheq GTO: Error (Result) OpenBabel: Error (Result)
Alkali Halides 0.0108 0.1902 0.3258
LiF (Li) 0.7910 0.0117 (0.8027) 0.1646 (0.6264) 0.1535 (0.9445)
LiCl (Li) 0.9390 0.0190 (0.9580) 0.2801 (0.6589) 0.3030 (1.2420)
LiBr (Li) 0.9020 0.0194 (0.9214) 0.2954 (0.6066) 0.3484 (1.2504)
LiI (Li) 0.8410 0.0194 (0.8604) 0.3054 (0.5356) 0.3937 (1.2347)
NaF (Na) 0.6650 0.0061 (0.6711) 0.1166 (0.5484) 0.2230 (0.8880)
NaCl (Na) 0.7660 0.0103 (0.7763) 0.1896 (0.5764) 0.3682 (1.1342)
NaBr (Na) 0.7450 0.0111 (0.7561) 0.2007 (0.5443) 0.3945 (1.1395)
NaI (Na) 0.7090 0.0112 (0.7202) 0.2133 (0.4957) 0.4212 (1.1302)
KF (K) 0.6620 0.0050 (0.6670) 0.0988 (0.5632) 0.2031 (0.8651)
KCl (K) 0.7750 0.0089 (0.7839) 0.1682 (0.6068) 0.3370 (1.1120)
KBr (K) 0.7680 0.0092 (0.7772) 0.1837 (0.5843) 0.3647 (1.1327)
KI (K) 0.7540 0.0103 (0.7643) 0.2044 (0.5496) 0.4043 (1.1583)
RbF (Rb) 0.6530 0.0043 (0.6573) 0.0931 (0.5599) 0.2039 (0.8569)
RbCl (Rb) 0.7630 0.0078 (0.7708) 0.1595 (0.6035) 0.3338 (1.0968)
RbBr (Rb) 0.7570 0.0089 (0.7659) 0.1742 (0.5828) 0.3610 (1.1180)
RbI (Rb) 0.7470 0.0095 (0.7565) 0.1960 (0.5510) 0.3992 (1.1462)
Clusters 0.0403 0.2567 0.8057
NaCl Monomer (Na) 0.7490 0.0273 (0.7763) 0.1726 (0.5764) 0.3852 (1.1342)
NaCl Monomer (Cl) -0.7490 0.0273 (-0.7763) 0.1726 (-0.5764) 0.3852 (-1.1342)
(NaCl)2 Square (Na) 0.8260 0.0187 (0.8073) 0.2726 (0.5534) 0.8434 (1.6694)
(NaCl)2 Square (Cl) -0.8260 0.0187 (-0.8073) 0.2726 (-0.5534) 0.8434 (-1.6694)
(NaCl)4 Cube (Na) 0.8230 0.0750 (0.7480) 0.3250 (0.4980) 1.1887 (2.0117)
(NaCl)4 Cube (Cl) -0.8230 0.0750 (-0.7480) 0.3250 (-0.4980) 1.1887 (-2.0117)
Hydrogen 0.0329 0.1178 0.6305
HF (H) 0.4600 0.0193 (0.4407) 0.1024 (0.3576) 0.7358 (1.1958)
H2O (H) 0.3500 0.0249 (0.3251) 0.1404 (0.2096) 0.5350 (0.8850)
NH3 (H) 0.2400 0.0211 (0.2189) 0.1321 (0.1079) 0.5121 (0.7521)
CH4 (H) 0.1500 0.0190 (0.1310) 0.1112 (0.0388) 0.6887 (0.8387)
C2H6 (H) 0.1600 0.0485 (0.1115) 0.1222 (0.0378) 0.1553 (0.3153)
C2H2 (H) 0.1300 0.0079 (0.1221) 0.0421 (0.0879) 0.0323 (0.1623)
C2H4 (H) 0.1500 0.0715 (0.0785) 0.1100 (0.0400) 0.0610 (0.2110)
C6H6 (H) 0.1000 0.0058 (0.0942) 0.0139 (0.0861) 0.0025 (0.0975)
H2CO (O) -0.4300 0.0077 (-0.4377) 0.0625 (-0.3675) 0.3019 (-0.7319)
H2CO (C) 0.1900 0.0125 (0.2025) 0.0998 (0.0902) 0.7572 (0.9472)
H2CO (H) 0.1200 0.0024 (0.1176) 0.0187 (0.1387) 0.2277 (-0.1077)
H3COH (H on O) 0.3600 0.0331 (0.3269) 0.1453 (0.2147) 0.4772 (0.8372)
H3COH (O) -0.6600 0.0220 (-0.6380) 0.1764 (-0.4836) 0.6368 (-1.2968)
H3COH (C) -0.1500 0.0404 (-0.1096) 0.1093 (-0.0407) 0.7177 (0.5677)
H3COH (H gauche) 0.1400 0.0126 (0.1274) 0.0465 (0.0935) 0.2287 (-0.0887)
H3COH (H trans) 0.1800 0.0140 (0.1660) 0.0576 (0.1224) 0.1108 (0.0692)
HOC(O)H (O=) -0.4400 0.0479 (-0.3921) 0.1633 (-0.2767) 0.7590 (-1.1990)
HOC(O)H (C) 0.5600 0.0436 (0.6036) 0.3158 (0.2442) 2.3439 (2.9039)
HOC(O)H (H-C) 0.1600 0.0774 (0.0826) 0.0188 (0.1788) 0.9445 (-0.7845)
HOC(O)H (O-) -0.6500 0.0621 (-0.5879) 0.2839 (-0.3661) 1.2194 (-1.8694)
HOC(O)H (H-O) 0.3800 0.0861 (0.2939) 0.1602 (0.2198) 0.5690 (0.9490)
H3CCN (N) -0.2400 0.0069 (-0.2469) 0.0526 (-0.1874) 0.6218 (-0.8618)
H3CCN (C cyano) 0.2200 0.0093 (0.2107) 0.1742 (0.0458) 1.2634 (1.4834)
H3CCN (C methyl) -0.3700 0.0328 (-0.3372) 0.3107 (-0.0593) 2.3473 (-2.7173)
H3CCN (H) 0.1300 0.0055 (0.1245) 0.0630 (0.0670) 0.5685 (0.6985)
SiH4 (H) 0.1300 0.1764 (-0.0464) 0.1445 (-0.0145) 0.3413 (-0.2113)
PH3 (H) 0.0800 0.0029 (0.0771) 0.0422 (0.0378) 0.1255 (0.2055)
HCl (H) 0.3200 0.0082 (0.3118) 0.0793 (0.2407) 0.3701 (0.6901)
Polymers 0.0703 0.1816 1.4796
PE (C) -0.2840 0.0398 (-0.2442) 0.1163 (-0.1677) 0.4383 (-0.7223)
PE (H) 0.1430 0.0024 (0.1454) 0.0615 (0.0815) 0.1099 (0.2529)
PVDF (C-H) -0.0820 0.0195 (-0.0625) 0.2179 (0.1359) 5.4096 (-5.4916)
PVDF (H) 0.0500 0.0143 (0.0643) 0.0414 (0.0914) 1.2110 (1.2610)
PVDF (C-F) 0.7760 0.0221 (0.7539) 0.4687 (0.3073) 4.7492 (5.5252)
PVDF (F) -0.4150 0.0708 (-0.4858) 0.0127 (-0.4023) 1.0431 (-1.4581)
Ala-His-Ala (N-term) -0.8100 0.3110 (-0.4990) 0.5178 (-0.2922) 0.2173 (-1.0273)
Ala-His-Ala (OH) -0.4500 0.2246 (-0.6746) 0.0157 (-0.4343) 1.4970 (-1.9470)
Ala-His-Ala (C=O) -0.4600 0.0602 (-0.5202) 0.0830 (-0.3770) 0.9053 (-1.3653)
Ala-His-Ala (N-pep) -0.4600 0.0097 (-0.4503) 0.2138 (-0.2462) 1.6410 (-2.1010)
Ala-His-Ala (H-pep) 0.2700 0.0164 (0.2536) 0.0609 (0.2091) 0.6388 (0.9088)
Ala-His-Ala (C-pep) 0.4700 0.0121 (0.4579) 0.4069 (0.0631) 2.1904 (2.6604)
Ala-His-Ala (O-pep) -0.5100 0.0348 (-0.5448) 0.0869 (-0.4231) 0.8353 (-1.3453)
Ala-His-Ala+ (ND1) -0.5000 0.1599 (-0.3401) 0.2686 (-0.2314) 1.4420 (-1.9420)
Ala-His-Ala+ (NE2) -0.5000 0.0178 (-0.4822) 0.2304 (-0.2696) 1.7639 (-2.2639)
Ala-His-Ala+ (HD1) 0.3300 0.0692 (0.2608) 0.1125 (0.2175) 0.5334 (0.8634)
Ala-His-Ala+ (HE2) 0.3300 0.1108 (0.2192) 0.1728 (0.1572) 0.5273 (0.8573)