polymlp-00069 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2697.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred522.png

Equation of state

../../../../_images/polymlp_eos522.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep522.png

Phonon density of states

../../../../_images/polymlp_phonon_dos522.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-4.22213

-4.21972

icsd-652876-[hcp-Mg]

-4.22212

-4.21971

icsd-236858-[O8]

-4.22211

-4.2197

icsd-31692-[Pu(mP16)]

-4.2221

-4.21965

icsd-652633-[Sm]

-4.20598

-4.20579

icsd-52916-[La]

-4.19732

-4.19679

icsd-31170-[C(P63mc)]

-4.19732

-4.19679

icsd-161381-[K(HP)]

-4.19731

-4.19677

icsd-182587-[Nickeline-NiAs]

-4.19728

-4.19675

icsd-104296-[Hg(LT)]

-4.17224

-4.17193

icsd-168172-[I(Immm)]

-4.17224

-4.17199

icsd-42679-[Sb(mP4)]

-4.17224

-4.17201

icsd-246446-[Bi(III)]

-4.17224

-4.17199

icsd-52914-[ccp-Cu]

-4.17224

-4.172

icsd-57192-[Cs(tP8)]

-4.17223

-4.17199

icsd-248500-[O2(mS4)]

-4.17222

-4.17197

icsd-182760-[C(C2/m)]

-4.17221

-4.17198

icsd-639810-[In]

-4.1722

-4.17195

icsd-108682-[Pr(hP6)]

-4.17214

-4.17184

icsd-189786-[Si(oS16)]

-4.17059

-4.17436

icsd-187431-[CaHg2]

-4.16525

-4.16428

icsd-56897-[SmNiSb]

-4.16524

-4.16421

icsd-157920-[IrV]

-4.15005

-4.15074

icsd-109012-[Li(cI16)]

-4.14722

-4.152

icsd-2091-[Se3S5]

-4.12984

-4.13681

icsd-648333-[Pa]

-4.11616

-4.1156

icsd-52412-[Sc]

-4.11615

-4.11564

icsd-43216-[Sn(tI2)]

-4.11615

-4.11545

icsd-162256-[Ga]

-4.11615

-4.11563

icsd-194468-[I2]

-4.11605

-4.11576

icsd-105489-[FeB]

-4.116

-4.11572

icsd-656457-[Po(hR1)]

-4.11587

-4.11585

icsd-76156-[bcc-W]

-4.11587

-4.11585

icsd-97742-[Sb2Te3]

-4.11583

-4.11574

icsd-248474-[Pu(oF8)]

-4.1128

-4.1112

icsd-27249-[CO]

-4.09878

-4.10056

icsd-26482-[N2(cP8)]

-4.09875

-4.1006

icsd-280872-[Ta(tP30)]

-4.08683

-4.0868

icsd-189436-[B(tP50)]

-4.06955

-4.07466

icsd-653797-[Pu(mS34)]

-4.06248

-4.07227

icsd-642937-[Mn(cP20)]

-4.04892

-4.04799

icsd-43058-[Mn(alpha)-Mn(cI58)]

-4.03777

-4.0422

icsd-609832-[P(black)]

-4.03087

-4.03123

icsd-52501-[Te(mP4)]

-4.02688

-4.02538

icsd-43251-[S8(Fddd)]

-4.02676

-4.02751

icsd-109028-[Bi(I4/mcm)]

-4.0201

-4.01899

icsd-76041-[U(beta)]

-4.01608

-4.0125

icsd-76166-[U(beta)-CrFe]

-4.00608

-4.0068

icsd-43539-[Ga(Cmcm)]

-4.00192

-3.99878

icsd-30606-[Se(beta)]

-3.99087

-3.99651

icsd-108326-[Cr3Si]

-3.98412

-3.97922

icsd-165725-[Co(tP28)]

-3.93352

-3.93721

icsd-37090-[S6]

-3.92166

-3.91357

icsd-644520-[N2(epsilon)]

-3.91881

-3.91977

icsd-189460-[MnP]

-3.85113

-3.85116

icsd-236662-[Sn]

-3.82576

-3.82528

icsd-56503-[GaSb]

-3.82575

-3.82527

icsd-653719-[Bi]

-3.82519

-3.82516

icsd-62747-[B(hR12)]

-3.81616

-3.8152

icsd-109018-[Cs(HP)]

-3.81326

-3.81239

icsd-109035-[Ca.15Sn.85]

-3.80504

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70776

-3.70763

icsd-245956-[Ge]

-3.55284

-3.55098

icsd-173517-[Ge(HP)]

-3.48001

-3.48699

icsd-109027-[Sr(HP)]

-3.47697

-3.47656

icsd-162242-[Ca(III)]

-3.47696

-3.47659

icsd-182732-[BN(P1)]

-3.47684

-3.47663

icsd-43211-[Po(alpha)]

-3.47675

-3.4764

icsd-181082-[C(P1)]

-3.47675

-3.4764

icsd-616526-[As]

-3.47674

-3.47652

icsd-31829-[Graphite(3R)]

-3.47673

-3.47649

icsd-653045-[Se(gamma)]

-3.47673

-3.47649

icsd-185973-[C3N2]

-3.47643

-3.48093

icsd-165132-[B28]

-3.41986

-3.42545

icsd-193439-[Graphite(2H)]

-3.38519

-3.38544

icsd-26463-[S12]

-3.35501

-3.35423

icsd-245950-[Ge(cF136)]

-3.3382

-3.3386

icsd-88815-[Graphite(oS16)]

-3.33764

-3.3381

icsd-28540-[H2]

-3.18221

-3.18569

icsd-88820-[Si(HP)]

-3.14526

-3.14623

icsd-24892-[N2]

-2.95823

-2.95859

icsd-30101-[Wurtzite-ZnS(2H)]

-2.29935

-2.30028

icsd-167204-[Ge(hP8)]

-2.28866

-2.28571

icsd-41979-[Diamond-C(cF8)]

-2.26715

-2.26998

icsd-15535-[O2(hR2)]

-2.26715

-2.27004

icsd-181908-[Si(I4/mmm)]

-2.25613

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8066

3.7103

3.7103

3.5454

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.1926

5.5793

5.5793

3.0902

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8066

3.7103

3.7103

3.5454

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

217.876

3.2838

3.2838

23.3301

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8605

3.2747

3.2747

10.4294

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

248.968

6.2909

6.2909

6.2909

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4702

2.9422

2.9422

2.9422

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8725

4.5927

4.5927

4.5927

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8114

3.6546

3.6546

3.6546

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.3651

3.301

3.301

5.1253

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

45.4

67.9

51.8

0.0

0.0

0.0

67.9

45.4

51.8

0.0

0.0

0.0

51.8

51.8

59.6

0.0

0.0

0.0

0.0

0.0

0.0

21.1

0.0

0.0

0.0

0.0

0.0

0.0

21.1

0.0

0.0

0.0

0.0

0.0

0.0

24.7
Elastic constants [Sn]

1

2

3

4

5

6

79.7

9.4

15.2

0.0

0.0

0.0

9.4

79.7

15.2

0.0

0.0

0.0

15.2

15.2

80.6

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 [Bi]

1

2

3

4

5

6

81.4

31.9

51.8

0.0

0.0

0.0

31.9

81.4

51.8

0.0

0.0

0.0

51.8

51.8

59.6

0.0

0.0

0.0

0.0

0.0

0.0

21.0

0.0

0.0

0.0

0.0

0.0

0.0

21.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

99.1

31.5

31.7

3.0

0.0

0.0

31.5

99.1

31.7

0.0

0.0

0.0

31.7

31.7

98.0

0.0

0.0

0.0

3.0

0.0

0.0

26.7

0.0

0.0

0.0

0.0

0.0

0.0

26.8

3.0

0.0

0.0

0.0

0.0

3.0

34.0
Elastic constants [La]

1

2

3

4

5

6

97.9

33.9

32.6

0.0

0.0

0.0

33.9

97.9

32.6

0.0

0.0

0.0

32.6

32.6

100.2

0.0

0.0

0.0

0.0

0.0

0.0

25.0

0.0

0.0

0.0

0.0

0.0

0.0

25.0

0.0

0.0

0.0

0.0

0.0

0.0

32.1
Elastic constants [diamond]

1

2

3

4

5

6

0.0

35.2

35.2

0.0

0.0

0.0

35.2

0.0

35.2

0.0

0.0

0.0

35.2

35.2

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

21.1

25.2

25.2

0.0

0.0

0.0

25.2

21.1

25.2

0.0

0.0

0.0

25.2

25.2

21.1

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

70.7

46.5

46.5

0.0

0.0

0.0

46.5

70.7

46.5

0.0

0.0

0.0

46.5

46.5

70.7

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1
Elastic constants [bcc]

1

2

3

4

5

6

49.4

57.7

57.7

0.0

0.0

0.0

57.7

49.4

57.7

0.0

0.0

0.0

57.7

57.7

49.4

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7
Elastic constants [hcp]

1

2

3

4

5

6

101.5

27.1

28.6

0.0

0.0

0.0

27.1

101.5

28.6

0.0

0.0

0.0

28.6

28.6

89.6

0.0

0.0

0.0

0.0

0.0

0.0

30.1

0.0

0.0

0.0

0.0

0.0

0.0

30.0

0.0

0.0

0.0

0.0

0.0

0.0

37.3