polymlp-00068 (Hf-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-31692-[Pu(mP16)]	-6.4838	-6.48644
icsd-653381-[U]	-6.4838	-6.48639
icsd-236858-[O8]	-6.48377	-6.48644
icsd-652876-[hcp-Mg]	-6.48377	-6.48639
icsd-652633-[Sm]	-6.45001	-6.45421
icsd-187431-[CaHg2]	-6.44435	-6.44529
icsd-56897-[SmNiSb]	-6.44435	-6.44527
icsd-182760-[C(C2/m)]	-6.43944	-6.44168
icsd-31170-[C(P63mc)]	-6.43725	-6.4396
icsd-193439-[Graphite(2H)]	-6.43721	-6.43963
icsd-52916-[La]	-6.43508	-6.43309
icsd-161381-[K(HP)]	-6.43507	-6.43309
icsd-182587-[Nickeline-NiAs]	-6.435	-6.433
icsd-30606-[Se(beta)]	-6.42982	-6.42373
icsd-52914-[ccp-Cu]	-6.41168	-6.41246
icsd-104296-[Hg(LT)]	-6.41168	-6.41214
icsd-168172-[I(Immm)]	-6.41168	-6.41228
icsd-15535-[O2(hR2)]	-6.41167	-6.41254
icsd-639810-[In]	-6.41167	-6.41228
icsd-248500-[O2(mS4)]	-6.41167	-6.41245
icsd-189786-[Si(oS16)]	-6.41166	-6.41226
icsd-108682-[Pr(hP6)]	-6.41142	-6.4119
icsd-109012-[Li(cI16)]	-6.39061	-6.38531
icsd-157920-[IrV]	-6.38964	-6.38438
icsd-245956-[Ge]	-6.38129	-6.37758
icsd-57192-[Cs(tP8)]	-6.37922	-6.38729
icsd-26482-[N2(cP8)]	-6.34175	-6.34359
icsd-27249-[CO]	-6.34171	-6.3436
icsd-52412-[Sc]	-6.33901	-6.34031
icsd-246446-[Bi(III)]	-6.33901	-6.33998
icsd-43216-[Sn(tI2)]	-6.33901	-6.33997
icsd-648333-[Pa]	-6.339	-6.33999
icsd-105489-[FeB]	-6.33898	-6.34011
icsd-642937-[Mn(cP20)]	-6.3376	-6.34654
icsd-653797-[Pu(mS34)]	-6.33644	-6.33601
icsd-24892-[N2]	-6.33503	-6.33659
icsd-248474-[Pu(oF8)]	-6.32727	-6.32432
icsd-97742-[Sb2Te3]	-6.30692	-6.30482
icsd-76156-[bcc-W]	-6.30673	-6.30505
icsd-656457-[Po(hR1)]	-6.30673	-6.30483
icsd-31829-[Graphite(3R)]	-6.30672	-6.3048
icsd-644520-[N2(epsilon)]	-6.3067	-6.3048
icsd-194468-[I2]	-6.30661	-6.30482
icsd-76041-[U(beta)]	-6.29921	-6.30989
icsd-43539-[Ga(Cmcm)]	-6.28234	-6.28892
icsd-280872-[Ta(tP30)]	-6.27549	-6.27855
icsd-76166-[U(beta)-CrFe]	-6.27541	-6.27854
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.26161	-6.26471
icsd-52501-[Te(mP4)]	-6.25639	-6.25654
icsd-189436-[B(tP50)]	-6.251	-6.25914
icsd-108326-[Cr3Si]	-6.24434	-6.24374
icsd-609832-[P(black)]	-6.23356	-6.23271
icsd-173517-[Ge(HP)]	-6.20144	-6.18739
icsd-2091-[Se3S5]	-6.18199	-6.19336
icsd-165725-[Co(tP28)]	-6.16324	-6.16613
icsd-43251-[S8(Fddd)]	-6.14378	-6.14621
icsd-37090-[S6]	-6.08472	-6.08237
icsd-26463-[S12]	-6.07445	-6.08611
icsd-109028-[Bi(I4/mcm)]	-6.06174	-6.05935
icsd-162242-[Ca(III)]	-6.0184	-6.01772
icsd-109035-[Ca.15Sn.85]	-6.01839	-6.01797
icsd-189460-[MnP]	-6.01792	-6.01539
icsd-42679-[Sb(mP4)]	-6.01752	-6.02717
icsd-109018-[Cs(HP)]	-6.00658	-6.00794
icsd-165132-[B28]	-6.00516	-6.02314
icsd-162256-[Ga]	-5.89116	-5.89288
icsd-653719-[Bi]	-5.88588	-5.89524
icsd-56503-[GaSb]	-5.83652	-5.83357
icsd-236662-[Sn]	-5.83652	-5.83352
icsd-188336-[(Ca8)xCa2]	-5.76515	-5.76562
icsd-616526-[As]	-5.40631	-5.40617
icsd-109027-[Sr(HP)]	-5.4063	-5.40802
icsd-181082-[C(P1)]	-5.4063	-5.40802
icsd-43211-[Po(alpha)]	-5.4063	-5.40802
icsd-28540-[H2]	-5.4063	-5.40648
icsd-182732-[BN(P1)]	-5.4063	-5.40634
icsd-653045-[Se(gamma)]	-5.4063	-5.4062
icsd-88815-[Graphite(oS16)]	-5.32455	-5.31998
icsd-62747-[B(hR12)]	-4.98932	-4.99031
icsd-245950-[Ge(cF136)]	-4.76875	-4.77571
icsd-88820-[Si(HP)]	-4.67949	-4.67916
icsd-181908-[Si(I4/mmm)]	-3.85026	-3.85415
icsd-30101-[Wurtzite-ZnS(2H)]	-3.85019	-3.85214
icsd-167204-[Ge(hP8)]	-3.83223	-3.82735
icsd-41979-[Diamond-C(cF8)]	-3.79681	-3.79648
icsd-185973-[C3N2]	-3.55749	-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
44.1137	3.7295	3.7295	3.1715	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
91.489	5.5277	5.5277	2.9942	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
44.1137	3.7295	3.7295	3.1715	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
201.0765	3.1904	3.1904	22.8114	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
89.4574	3.1847	3.1847	10.1849	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
269.0921	6.4561	6.4561	6.4561	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
24.2932	2.8962	2.8962	2.8962	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
89.0763	4.466	4.466	4.466	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
44.0167	3.5308	3.5308	3.5308	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
44.4779	3.1979	3.1979	5.0222	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
109.5	135.7	76.8	0.0	0.0	0.0
135.7	109.5	76.8	0.0	0.0	0.0
76.8	76.8	149.0	0.0	0.0	0.0
0.0	0.0	0.0	62.1	0.0	0.0
0.0	0.0	0.0	0.0	62.1	0.0
0.0	0.0	0.0	0.0	0.0	51.7

Elastic constants [Sn]

1	2	3	4	5	6
178.6	81.8	49.8	0.0	0.0	0.0
81.8	178.6	49.8	0.0	0.0	0.0
49.8	49.8	186.1	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
174.6	70.6	76.8	0.0	0.0	0.0
70.6	174.6	76.8	0.0	0.0	0.0
76.8	76.8	149.0	0.0	0.0	0.0
0.0	0.0	0.0	62.0	0.0	0.0
0.0	0.0	0.0	0.0	62.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
186.6	73.3	64.7	5.6	0.0	0.0
73.3	186.6	64.7	0.0	0.0	0.0
64.7	64.7	212.8	0.0	0.0	0.0
5.6	0.0	0.0	45.4	0.0	0.0
0.0	0.0	0.0	0.0	45.5	5.6
0.0	0.0	0.0	0.0	5.6	56.4

Elastic constants [La]

1	2	3	4	5	6
184.0	74.3	67.3	0.0	0.0	0.0
74.3	184.0	67.3	0.0	0.0	0.0
67.3	67.3	201.9	0.0	0.0	0.0
0.0	0.0	0.0	41.8	0.0	0.0
0.0	0.0	0.0	0.0	41.8	0.0
0.0	0.0	0.0	0.0	0.0	54.5

Elastic constants [diamond]

1	2	3	4	5	6
0.0	45.4	45.4	0.0	0.0	0.0
45.4	0.0	45.4	0.0	0.0	0.0
45.4	45.4	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.1	0.0	0.0
0.0	0.0	0.0	0.0	0.1	0.0
0.0	0.0	0.0	0.0	0.0	0.1

Elastic constants [sc]

1	2	3	4	5	6
100.9	49.7	49.7	0.0	0.0	0.0
49.7	100.9	49.7	0.0	0.0	0.0
49.7	49.7	100.9	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	0.0

Elastic constants [fcc]

1	2	3	4	5	6
146.0	88.9	88.9	0.0	0.0	0.0
88.9	146.0	88.9	0.0	0.0	0.0
88.9	88.9	146.0	0.0	0.0	0.0
0.0	0.0	0.0	65.3	0.0	0.0
0.0	0.0	0.0	0.0	65.3	0.0
0.0	0.0	0.0	0.0	0.0	65.3

Elastic constants [bcc]

1	2	3	4	5	6
73.9	138.1	138.1	0.0	0.0	0.0
138.1	73.9	138.1	0.0	0.0	0.0
138.1	138.1	73.9	0.0	0.0	0.0
0.0	0.0	0.0	48.6	0.0	0.0
0.0	0.0	0.0	0.0	48.6	0.0
0.0	0.0	0.0	0.0	0.0	48.6

Elastic constants [hcp]

1	2	3	4	5	6
195.5	73.0	59.8	0.0	0.0	0.0
73.0	195.5	59.8	0.0	0.0	0.0
59.8	59.8	238.2	0.0	0.0	0.0
0.0	0.0	0.0	52.1	0.0	0.0
0.0	0.0	0.0	0.0	52.1	0.0
0.0	0.0	0.0	0.0	0.0	61.1