体积模量预测

$$K=-V\frac{\partial p}{\partial V}$$

体积模量 （K）也称为不可压缩量，是材料对于表面四周压强产生形变程度的度量。

定义：产生单位相对体积收缩所需的压强，在SI单位制中的基本单位是帕斯卡。

数据含义

• G_Reuss：多晶材料的剪切模量下界
• G_VRH：G_Reuss与G_Voigt的平均值
• G_Voigt：多晶材料的剪切模量上界
• K_Reuss：多晶材料的体积模量下界
• K_VRH：K_Reuss与K_Voigt的平均值
• K_Voigt：多晶材料的体积模量上界
• cif：可选：结构的描述字符串
• compliance_tensor：描述弹性行为的张量
• elastic_anisotropy：材料弹性方向依赖性的度量，度量总是>= 0
• elastic_tensor：描述对应于IEEE 方向的弹性行为的张量，对称于晶体结构
• elastic_tensor_original：描述弹性行为的张量，非对称的，对应于POSCAR 常规标准单元方向
• formula：材料的化学组成
• kpoint_density：可选：计算中的采样参数
• material_id：材料的Materials Project ID
• nsites：计算单胞的原子数
• poisson_ratio 描述对负载的横向响应
• poscar：可选：POSCAR数据
• space_group：材料晶体结构的空间群
• structure：pandas 系列定义了材料的结构
• volume：以立方埃为单位的晶胞体积，对于超晶胞计算，这个量是指整个超晶胞的体积。

导入和处理数据

#导入数据
from matminer.datasets import load_dataset
data=load_dataset('elastic_tensor_2015',data_home='.')

data.head()

	material_id	formula	nsites	space_group	volume	structure	elastic_anisotropy	G_Reuss	G_VRH	G_Voigt	K_Reuss	K_VRH	K_Voigt	poisson_ratio	compliance_tensor	elastic_tensor	elastic_tensor_original	cif	kpoint_density	poscar
0	mp-10003	Nb4CoSi	12	124	194.419802	[[0.94814328 2.07280467 2.5112 ] Nb, [5.273...	0.030688	96.844535	97.141604	97.438674	194.267623	194.268884	194.270146	0.285701	[[0.004385293093993, -0.0016070693558990002, -...	[[311.33514638650246, 144.45092552856926, 126....	[[311.33514638650246, 144.45092552856926, 126....	#\#CIF1.1\n###################################...	7000	Nb8 Co2 Si2\n1.0\n6.221780 0.000000 0.000000\n...
1	mp-10010	Al(CoSi)2	5	164	61.987320	[[0. 0. 0.] Al, [1.96639263 1.13529553 0.75278...	0.266910	93.939650	96.252006	98.564362	173.647763	175.449907	177.252050	0.268105	[[0.0037715428949660003, -0.000844229828709, -...	[[306.93357350984974, 88.02634955100905, 105.6...	[[306.93357350984974, 88.02634955100905, 105.6...	#\#CIF1.1\n###################################...	7000	Al1 Co2 Si2\n1.0\n3.932782 0.000000 0.000000\n...
2	mp-10015	SiOs	2	221	25.952539	[[1.480346 1.480346 1.480346] Si, [0. 0. 0.] Os]	0.756489	120.962289	130.112955	139.263621	295.077545	295.077545	295.077545	0.307780	[[0.0019959391925840004, -0.000433146670736000...	[[569.5291276937579, 157.8517489654999, 157.85...	[[569.5291276937579, 157.8517489654999, 157.85...	#\#CIF1.1\n###################################...	7000	Si1 Os1\n1.0\n2.960692 0.000000 0.000000\n0.00...
3	mp-10021	Ga	4	63	76.721433	[[0. 1.09045794 0.84078375] Ga, [0. ...	2.376805	12.205989	15.101901	17.997812	49.025963	49.130670	49.235377	0.360593	[[0.021647143908635, -0.005207263618160001, -0...	[[69.28798774976904, 34.7875015216915, 37.3877...	[[70.13259066665267, 40.60474945058445, 37.387...	#\#CIF1.1\n###################################...	7000	Ga4\n1.0\n2.803229 0.000000 0.000000\n0.000000...
4	mp-10025	SiRu2	12	62	160.300999	[[1.0094265 4.24771709 2.9955487 ] Si, [3.028...	0.196930	100.110773	101.947798	103.784823	255.055257	256.768081	258.480904	0.324682	[[0.00410214297725, -0.001272204332729, -0.001...	[[349.3767766177825, 186.67131003104407, 176.4...	[[407.4791016459293, 176.4759188081947, 213.83...	#\#CIF1.1\n###################################...	7000	Si4 Ru8\n1.0\n4.037706 0.000000 0.000000\n0.00...

要尝试预测 K _ VRH 和 G _ VRH (分别是体积模量和剪切模量的 Voight-Reuss-Hill 平均值)和elastic_anisotropy。

删除无关列：volume，nsites，compliance_tensor，elastic_tensor，elastic_tensor_original，G_Reuss，G_Voigt，K_Reuss，K_Voigt，cif，kpoint_density ，poscar

deleted_col=['volume','nsites','compliance_tensor',
             'elastic_tensor','elastic_tensor_original','G_Reuss',
             'G_Voigt','K_Reuss','K_Voigt','cif',
             'kpoint_density','poscar']
data=data.drop(deleted_col,axis=1)

data.head()

	material_id	formula	space_group	structure	elastic_anisotropy	G_VRH	K_VRH	poisson_ratio
0	mp-10003	Nb4CoSi	124	[[0.94814328 2.07280467 2.5112 ] Nb, [5.273...	0.030688	97.141604	194.268884	0.285701
1	mp-10010	Al(CoSi)2	164	[[0. 0. 0.] Al, [1.96639263 1.13529553 0.75278...	0.266910	96.252006	175.449907	0.268105
2	mp-10015	SiOs	221	[[1.480346 1.480346 1.480346] Si, [0. 0. 0.] Os]	0.756489	130.112955	295.077545	0.307780
3	mp-10021	Ga	63	[[0. 1.09045794 0.84078375] Ga, [0. ...	2.376805	15.101901	49.130670	0.360593
4	mp-10025	SiRu2	62	[[1.0094265 4.24771709 2.9955487 ] Si, [3.028...	0.196930	101.947798	256.768081	0.324682

data.describe()

	space_group	elastic_anisotropy	G_VRH	K_VRH	poisson_ratio
count	1181.000000	1181.000000	1181.000000	1181.000000	1181.000000
mean	163.403895	2.145013	67.543145	136.259661	0.287401
std	65.040733	19.140097	44.579408	72.886978	0.062177
min	4.000000	0.000005	2.722175	6.476135	0.042582
25%	124.000000	0.145030	34.117959	76.435350	0.249159
50%	193.0000