polymlp-00102 (Si-2024-06-05)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-41979-[Diamond-C(cF8)]	-4.54963	-4.55028
icsd-31829-[Graphite(3R)]	-4.54963	-4.55027
icsd-167204-[Ge(hP8)]	-4.5421	-4.54678
icsd-24892-[N2]	-4.53919	-4.53915
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53919	-4.53916
icsd-245950-[Ge(cF136)]	-4.4974	-4.49753
icsd-189786-[Si(oS16)]	-4.44845	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44844	-4.44895
icsd-88820-[Si(HP)]	-4.39175	-4.39145
icsd-245956-[Ge]	-4.38726	-4.38935
icsd-173517-[Ge(HP)]	-4.35708	-4.38372
icsd-28540-[H2]	-4.26201	-4.26185
icsd-248474-[Pu(oF8)]	-4.25714	-4.25655
icsd-653719-[Bi]	-4.25692	-4.25625
icsd-56503-[GaSb]	-4.25675	-4.25589
icsd-236662-[Sn]	-4.25667	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23909	-4.23787
icsd-162256-[Ga]	-4.23868	-4.23818
icsd-653381-[U]	-4.23867	-4.23883
icsd-182732-[BN(P1)]	-4.21637	-4.21563
icsd-57192-[Cs(tP8)]	-4.20824	-4.20716
icsd-52412-[Sc]	-4.20008	-4.20031
icsd-27249-[CO]	-4.19998	-4.20071
icsd-42679-[Sb(mP4)]	-4.199	-4.19948
icsd-26482-[N2(cP8)]	-4.19732	-4.19756
icsd-181082-[C(P1)]	-4.19698	-4.1971
icsd-43211-[Po(alpha)]	-4.19698	-4.19711
icsd-109027-[Sr(HP)]	-4.19695	-4.19709
icsd-97742-[Sb2Te3]	-4.19694	-4.196
icsd-616526-[As]	-4.19691	-4.19713
icsd-162242-[Ca(III)]	-4.1969	-4.19741
icsd-653045-[Se(gamma)]	-4.1969	-4.19713
icsd-31692-[Pu(mP16)]	-4.1927	-4.20304
icsd-43251-[S8(Fddd)]	-4.18143	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18095	-4.18045
icsd-189460-[MnP]	-4.18064	-4.18005
icsd-30606-[Se(beta)]	-4.17766	-4.17246
icsd-165132-[B28]	-4.17562	-4.17654
icsd-52501-[Te(mP4)]	-4.16637	-4.16498
icsd-31170-[C(P63mc)]	-4.16632	-4.16742
icsd-2091-[Se3S5]	-4.1613	-4.16527
icsd-193439-[Graphite(2H)]	-4.1559	-4.1567
icsd-26463-[S12]	-4.1548	-4.15516
icsd-109018-[Cs(HP)]	-4.15264	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.14929	-4.15023
icsd-76041-[U(beta)]	-4.14904	-4.14792
icsd-280872-[Ta(tP30)]	-4.14898	-4.14777
icsd-653797-[Pu(mS34)]	-4.13048	-4.13058
icsd-43539-[Ga(Cmcm)]	-4.12995	-4.13235
icsd-62747-[B(hR12)]	-4.10252	-4.10223
icsd-236858-[O8]	-4.09323	-4.09428
icsd-189436-[B(tP50)]	-4.08776	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07185	-4.07134
icsd-609832-[P(black)]	-4.07185	-4.07132
icsd-15535-[O2(hR2)]	-4.07045	-4.07185
icsd-248500-[O2(mS4)]	-4.07031	-4.07029
icsd-648333-[Pa]	-4.06116	-4.06322
icsd-43216-[Sn(tI2)]	-4.06115	-4.06322
icsd-246446-[Bi(III)]	-4.06115	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05279	-4.05367
icsd-37090-[S6]	-4.04941	-4.05188
icsd-187431-[CaHg2]	-4.0452	-4.04616
icsd-56897-[SmNiSb]	-4.04482	-4.04632
icsd-652876-[hcp-Mg]	-4.03395	-4.03902
icsd-642937-[Mn(cP20)]	-4.02486	-4.0261
icsd-109012-[Li(cI16)]	-4.0238	-4.03006
icsd-76156-[bcc-W]	-4.02366	-4.02131
icsd-194468-[I2]	-4.02358	-4.02484
icsd-168172-[I(Immm)]	-4.0231	-4.02218
icsd-639810-[In]	-4.02306	-4.02224
icsd-652633-[Sm]	-4.02179	-4.01996
icsd-161381-[K(HP)]	-4.01805	-4.02036
icsd-52916-[La]	-4.018	-4.02042
icsd-656457-[Po(hR1)]	-4.01317	-4.01536
icsd-108682-[Pr(hP6)]	-4.01017	-4.01603
icsd-157920-[IrV]	-4.00998	-4.01296
icsd-52914-[ccp-Cu]	-4.00981	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00538	-4.00642
icsd-104296-[Hg(LT)]	-3.99967	-4.00771
icsd-105489-[FeB]	-3.98884	-3.99289
icsd-165725-[Co(tP28)]	-3.9827	-3.98275
icsd-182760-[C(C2/m)]	-3.95736	-3.95799
icsd-88815-[Graphite(oS16)]	-3.95176	-3.96221
icsd-108326-[Cr3Si]	-3.95032	-3.95185
icsd-185973-[C3N2]	-3.94571	-3.9489
icsd-644520-[N2(epsilon)]	-3.94392	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7545	3.8654	3.8654	3.8654	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2066	3.0796	3.0796	3.0796	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1838	2.5295	2.5295	2.5295	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3373	5.4663	5.4663	5.4663	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0706	2.6516	2.6516	2.4751	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7112	2.5413	2.5413	4.6005	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2841	4.805	4.805	2.6544	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9239	3.3113	3.3113	2.6379	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5276	6.682	6.682	3.8641	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
55.7	88.6	88.6	0.0	0.0	0.0
88.6	55.7	88.6	0.0	0.0	0.0
88.6	88.6	55.7	0.0	0.0	0.0
0.0	0.0	0.0	11.8	0.0	0.0
0.0	0.0	0.0	0.0	11.8	0.0
0.0	0.0	0.0	0.0	0.0	11.8

Elastic constants [bcc]

1	2	3	4	5	6
64.4	105.3	105.3	0.0	0.0	0.0
105.3	64.4	105.3	0.0	0.0	0.0
105.3	105.3	64.4	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	17.0

Elastic constants [sc]

1	2	3	4	5	6
212.6	50.6	50.6	0.0	0.0	0.0
50.6	212.6	50.6	0.0	0.0	0.0
50.6	50.6	212.6	0.0	0.0	0.0
0.0	0.0	0.0	11.8	0.0	0.0
0.0	0.0	0.0	0.0	11.8	0.0
0.0	0.0	0.0	0.0	0.0	11.8

Elastic constants [diamond]

1	2	3	4	5	6
136.6	58.4	58.4	0.0	0.0	0.0
58.4	136.6	58.4	0.0	0.0	0.0
58.4	58.4	136.6	0.0	0.0	0.0
0.0	0.0	0.0	96.8	0.0	0.0
0.0	0.0	0.0	0.0	96.8	0.0
0.0	0.0	0.0	0.0	0.0	96.8

Elastic constants [Ga]

1	2	3	4	5	6
286.9	11.0	11.0	0.0	0.0	0.0
11.0	181.8	101.2	0.0	0.0	0.0
11.0	101.2	181.8	0.0	0.0	0.0
0.0	0.0	0.0	40.2	0.0	0.0
0.0	0.0	0.0	0.0	71.3	0.0
0.0	0.0	0.0	0.0	0.0	71.4

Elastic constants [In]

1	2	3	4	5	6
194.0	34.3	51.9	0.0	0.0	0.0
34.3	194.0	51.9	0.0	0.0	0.0
51.9	51.9	68.3	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	4.6

Elastic constants [Sn]

1	2	3	4	5	6
278.0	10.8	68.0	0.0	0.0	0.0
10.8	278.0	68.0	0.0	0.0	0.0
68.0	68.0	171.8	0.0	0.0	0.0
0.0	0.0	0.0	66.8	0.0	0.0
0.0	0.0	0.0	0.0	66.8	0.0
0.0	0.0	0.0	0.0	0.0	77.9

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
134.4	56.6	67.4	0.0	0.0	0.0
56.6	134.4	67.4	0.0	0.0	0.0
67.4	67.4	154.1	0.0	0.0	0.0
0.0	0.0	0.0	7.8	0.0	0.0
0.0	0.0	0.0	0.0	7.8	0.0
0.0	0.0	0.0	0.0	0.0	50.3

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
206.6	25.5	44.9	0.0	0.0	0.0
25.5	206.6	44.9	0.0	0.0	0.0
44.9	44.9	221.5	0.0	0.0	0.0
0.0	0.0	0.0	60.5	0.0	0.0
0.0	0.0	0.0	0.0	60.5	0.0
0.0	0.0	0.0	0.0	0.0	36.7