polymlp-00073 (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)]	-4.54962	-4.55028
icsd-31829-[Graphite(3R)]	-4.54961	-4.55027
icsd-167204-[Ge(hP8)]	-4.54351	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53925	-4.53916
icsd-24892-[N2]	-4.53924	-4.53915
icsd-245950-[Ge(cF136)]	-4.49748	-4.49753
icsd-181908-[Si(I4/mmm)]	-4.44807	-4.44895
icsd-189786-[Si(oS16)]	-4.44807	-4.44905
icsd-88820-[Si(HP)]	-4.39231	-4.39145
icsd-245956-[Ge]	-4.38676	-4.38935
icsd-173517-[Ge(HP)]	-4.35423	-4.38372
icsd-28540-[H2]	-4.26236	-4.26185
icsd-248474-[Pu(oF8)]	-4.25698	-4.25655
icsd-653719-[Bi]	-4.25676	-4.25625
icsd-56503-[GaSb]	-4.25659	-4.25589
icsd-236662-[Sn]	-4.25651	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23882	-4.23787
icsd-162256-[Ga]	-4.2384	-4.23818
icsd-653381-[U]	-4.23837	-4.23883
icsd-182732-[BN(P1)]	-4.21677	-4.21563
icsd-57192-[Cs(tP8)]	-4.20811	-4.20716
icsd-52412-[Sc]	-4.20042	-4.20031
icsd-27249-[CO]	-4.1997	-4.20071
icsd-42679-[Sb(mP4)]	-4.19887	-4.19948
icsd-26482-[N2(cP8)]	-4.19725	-4.19756
icsd-181082-[C(P1)]	-4.19692	-4.1971
icsd-43211-[Po(alpha)]	-4.19692	-4.19711
icsd-109027-[Sr(HP)]	-4.19689	-4.19709
icsd-97742-[Sb2Te3]	-4.19689	-4.196
icsd-616526-[As]	-4.19686	-4.19713
icsd-653045-[Se(gamma)]	-4.19685	-4.19713
icsd-162242-[Ca(III)]	-4.19684	-4.19741
icsd-31692-[Pu(mP16)]	-4.19091	-4.20304
icsd-43251-[S8(Fddd)]	-4.18123	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18099	-4.18045
icsd-189460-[MnP]	-4.18066	-4.18005
icsd-30606-[Se(beta)]	-4.17714	-4.17246
icsd-165132-[B28]	-4.17439	-4.17654
icsd-52501-[Te(mP4)]	-4.16624	-4.16498
icsd-31170-[C(P63mc)]	-4.16534	-4.16742
icsd-2091-[Se3S5]	-4.16108	-4.16527
icsd-193439-[Graphite(2H)]	-4.15594	-4.1567
icsd-26463-[S12]	-4.15477	-4.15516
icsd-109018-[Cs(HP)]	-4.15216	-4.15864
icsd-76041-[U(beta)]	-4.1489	-4.14792
icsd-280872-[Ta(tP30)]	-4.14878	-4.14777
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.14868	-4.15023
icsd-653797-[Pu(mS34)]	-4.1298	-4.13058
icsd-43539-[Ga(Cmcm)]	-4.128	-4.13235
icsd-62747-[B(hR12)]	-4.10284	-4.10223
icsd-236858-[O8]	-4.0973	-4.09428
icsd-189436-[B(tP50)]	-4.08836	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07183	-4.07134
icsd-609832-[P(black)]	-4.07183	-4.07132
icsd-15535-[O2(hR2)]	-4.07132	-4.07185
icsd-248500-[O2(mS4)]	-4.07112	-4.07029
icsd-648333-[Pa]	-4.06117	-4.06322
icsd-43216-[Sn(tI2)]	-4.06115	-4.06322
icsd-246446-[Bi(III)]	-4.06115	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05252	-4.05367
icsd-37090-[S6]	-4.0523	-4.05188
icsd-187431-[CaHg2]	-4.04537	-4.04616
icsd-56897-[SmNiSb]	-4.0449	-4.04632
icsd-652876-[hcp-Mg]	-4.03409	-4.03902
icsd-642937-[Mn(cP20)]	-4.02453	-4.0261
icsd-109012-[Li(cI16)]	-4.02379	-4.03006
icsd-76156-[bcc-W]	-4.02372	-4.02131
icsd-194468-[I2]	-4.0235	-4.02484
icsd-652633-[Sm]	-4.02302	-4.01996
icsd-168172-[I(Immm)]	-4.02292	-4.02218
icsd-639810-[In]	-4.02289	-4.02224
icsd-161381-[K(HP)]	-4.01772	-4.02036
icsd-52916-[La]	-4.01767	-4.02042
icsd-656457-[Po(hR1)]	-4.01282	-4.01536
icsd-157920-[IrV]	-4.0102	-4.01296
icsd-108682-[Pr(hP6)]	-4.00999	-4.01603
icsd-52914-[ccp-Cu]	-4.00974	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00491	-4.00642
icsd-104296-[Hg(LT)]	-3.99939	-4.00771
icsd-105489-[FeB]	-3.98961	-3.99289
icsd-165725-[Co(tP28)]	-3.9819	-3.98275
icsd-182760-[C(C2/m)]	-3.9582	-3.95799
icsd-88815-[Graphite(oS16)]	-3.95054	-3.96221
icsd-108326-[Cr3Si]	-3.94993	-3.95185
icsd-185973-[C3N2]	-3.94567	-3.9489
icsd-644520-[N2(epsilon)]	-3.94344	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7455	3.8652	3.8652	3.8652	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.1993	3.0793	3.0793	3.0793	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1832	2.5294	2.5294	2.5294	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3731	5.4667	5.4667	5.4667	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0657	2.6514	2.6514	2.4746	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7267	2.541	2.541	4.6039	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2882	4.8047	4.8047	2.6549	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9272	3.3124	3.3124	2.6365	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.4649	6.6803	6.6803	3.8647	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
58.6	86.5	86.5	0.0	0.0	0.0
86.5	58.6	86.5	0.0	0.0	0.0
86.5	86.5	58.6	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 [bcc]

1	2	3	4	5	6
64.7	97.8	97.8	0.0	0.0	0.0
97.8	64.7	97.8	0.0	0.0	0.0
97.8	97.8	64.7	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	21.5

Elastic constants [sc]

1	2	3	4	5	6
208.0	50.8	50.8	0.0	0.0	0.0
50.8	208.0	50.8	0.0	0.0	0.0
50.8	50.8	208.0	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	9.9

Elastic constants [diamond]

1	2	3	4	5	6
137.6	58.2	58.2	0.0	0.0	0.0
58.2	137.6	58.2	0.0	0.0	0.0
58.2	58.2	137.6	0.0	0.0	0.0
0.0	0.0	0.0	98.5	0.0	0.0
0.0	0.0	0.0	0.0	98.5	0.0
0.0	0.0	0.0	0.0	0.0	98.5

Elastic constants [Ga]

1	2	3	4	5	6
264.1	0.0	0.0	0.0	0.0	0.0
0.0	182.5	90.2	0.0	0.0	0.0
0.0	90.2	182.5	0.0	0.0	0.0
0.0	0.0	0.0	46.3	0.0	0.0
0.0	0.0	0.0	0.0	63.9	0.0
0.0	0.0	0.0	0.0	0.0	63.9

Elastic constants [In]

1	2	3	4	5	6
190.8	44.0	52.5	0.0	0.0	0.0
44.0	190.8	52.5	0.0	0.0	0.0
52.5	52.5	75.4	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	6.8

Elastic constants [Sn]

1	2	3	4	5	6
266.8	6.4	64.9	0.0	0.0	0.0
6.4	266.8	64.9	0.0	0.0	0.0
64.9	64.9	180.7	0.0	0.0	0.0
0.0	0.0	0.0	57.2	0.0	0.0
0.0	0.0	0.0	0.0	57.2	0.0
0.0	0.0	0.0	0.0	0.0	65.7

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
134.4	50.0	61.2	0.0	0.0	0.0
50.0	134.4	61.2	0.0	0.0	0.0
61.2	61.2	160.8	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	53.2

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
193.1	22.7	45.1	0.0	0.0	0.0
22.7	193.1	45.1	0.0	0.0	0.0
45.1	45.1	213.0	0.0	0.0	0.0
0.0	0.0	0.0	56.9	0.0	0.0
0.0	0.0	0.0	0.0	56.9	0.0
0.0	0.0	0.0	0.0	0.0	33.8