polymlp-00185 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2701.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred526.png

Equation of state

../../../../_images/polymlp_eos526.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep526.png

Phonon density of states

../../../../_images/polymlp_phonon_dos526.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-4.22018

-4.21972

icsd-652876-[hcp-Mg]

-4.22018

-4.21971

icsd-236858-[O8]

-4.22016

-4.2197

icsd-31692-[Pu(mP16)]

-4.22015

-4.21965

icsd-652633-[Sm]

-4.2058

-4.20579

icsd-52916-[La]

-4.19734

-4.19679

icsd-31170-[C(P63mc)]

-4.19734

-4.19679

icsd-161381-[K(HP)]

-4.19733

-4.19677

icsd-182587-[Nickeline-NiAs]

-4.1973

-4.19675

icsd-104296-[Hg(LT)]

-4.17171

-4.17193

icsd-52914-[ccp-Cu]

-4.17171

-4.172

icsd-168172-[I(Immm)]

-4.17171

-4.17199

icsd-42679-[Sb(mP4)]

-4.17171

-4.17201

icsd-246446-[Bi(III)]

-4.17171

-4.17199

icsd-57192-[Cs(tP8)]

-4.1717

-4.17199

icsd-248500-[O2(mS4)]

-4.17169

-4.17197

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

-4.17168

-4.17198

icsd-639810-[In]

-4.17166

-4.17195

icsd-108682-[Pr(hP6)]

-4.17162

-4.17184

icsd-189786-[Si(oS16)]

-4.17085

-4.17436

icsd-187431-[CaHg2]

-4.16422

-4.16428

icsd-56897-[SmNiSb]

-4.16419

-4.16421

icsd-157920-[IrV]

-4.15172

-4.15074

icsd-109012-[Li(cI16)]

-4.14853

-4.152

icsd-2091-[Se3S5]

-4.13193

-4.13681

icsd-194468-[I2]

-4.11624

-4.11576

icsd-105489-[FeB]

-4.11623

-4.11572

icsd-76156-[bcc-W]

-4.11622

-4.11585

icsd-656457-[Po(hR1)]

-4.11622

-4.11585

icsd-97742-[Sb2Te3]

-4.11617

-4.11574

icsd-52412-[Sc]

-4.11616

-4.11564

icsd-162256-[Ga]

-4.11614

-4.11563

icsd-648333-[Pa]

-4.11607

-4.1156

icsd-43216-[Sn(tI2)]

-4.1159

-4.11545

icsd-248474-[Pu(oF8)]

-4.11173

-4.1112

icsd-26482-[N2(cP8)]

-4.09914

-4.1006

icsd-27249-[CO]

-4.09914

-4.10056

icsd-280872-[Ta(tP30)]

-4.08544

-4.0868

icsd-189436-[B(tP50)]

-4.07174

-4.07466

icsd-653797-[Pu(mS34)]

-4.06803

-4.07227

icsd-642937-[Mn(cP20)]

-4.04752

-4.04799

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

-4.03977

-4.0422

icsd-609832-[P(black)]

-4.03073

-4.03123

icsd-43251-[S8(Fddd)]

-4.02686

-4.02751

icsd-52501-[Te(mP4)]

-4.02614

-4.02538

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

-4.02007

-4.01899

icsd-76041-[U(beta)]

-4.01471

-4.0125

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

-4.00803

-4.0068

icsd-43539-[Ga(Cmcm)]

-3.99972

-3.99878

icsd-30606-[Se(beta)]

-3.99

-3.99651

icsd-108326-[Cr3Si]

-3.98193

-3.97922

icsd-165725-[Co(tP28)]

-3.9372

-3.93721

icsd-37090-[S6]

-3.92139

-3.91357

icsd-644520-[N2(epsilon)]

-3.92021

-3.91977

icsd-189460-[MnP]

-3.85164

-3.85116

icsd-236662-[Sn]

-3.82589

-3.82528

icsd-56503-[GaSb]

-3.82588

-3.82527

icsd-653719-[Bi]

-3.82579

-3.82516

icsd-62747-[B(hR12)]

-3.81463

-3.8152

icsd-109018-[Cs(HP)]

-3.81261

-3.81239

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

-3.80438

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70819

-3.70763

icsd-245956-[Ge]

-3.55594

-3.55098

icsd-173517-[Ge(HP)]

-3.48428

-3.48699

icsd-185973-[C3N2]

-3.47911

-3.48093

icsd-616526-[As]

-3.47713

-3.47652

icsd-181082-[C(P1)]

-3.47711

-3.4764

icsd-43211-[Po(alpha)]

-3.47711

-3.4764

icsd-31829-[Graphite(3R)]

-3.4771

-3.47649

icsd-653045-[Se(gamma)]

-3.4771

-3.47649

icsd-182732-[BN(P1)]

-3.47696

-3.47663

icsd-162242-[Ca(III)]

-3.47676

-3.47659

icsd-109027-[Sr(HP)]

-3.47673

-3.47656

icsd-165132-[B28]

-3.42266

-3.42545

icsd-193439-[Graphite(2H)]

-3.38519

-3.38544

icsd-26463-[S12]

-3.35585

-3.35423

icsd-245950-[Ge(cF136)]

-3.33833

-3.3386

icsd-88815-[Graphite(oS16)]

-3.33779

-3.3381

icsd-28540-[H2]

-3.18235

-3.18569

icsd-88820-[Si(HP)]

-3.1457

-3.14623

icsd-24892-[N2]

-2.96014

-2.95859

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

-2.30004

-2.30028

icsd-167204-[Ge(hP8)]

-2.2828

-2.28571

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

-2.26741

-2.26998

icsd-15535-[O2(hR2)]

-2.26739

-2.27004

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

-2.25586

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8222

3.682

3.682

3.6012

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.17

5.5757

5.5757

3.0934

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8222

3.682

3.682

3.6012

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

217.9959

3.284

3.284

23.3403

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8281

3.2747

3.2747

10.4261

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

249.0686

6.2918

6.2918

6.2918

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3826

2.9389

2.9389

2.9389

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9018

4.5932

4.5932

4.5932

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8077

3.6545

3.6545

3.6545

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4396

3.303

3.303

5.1268

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

43.4

60.0

51.2

0.0

0.0

0.0

60.0

43.4

51.2

0.0

0.0

0.0

51.2

51.2

58.3

0.0

0.0

0.0

0.0

0.0

0.0

24.2

0.0

0.0

0.0

0.0

0.0

0.0

24.2

0.0

0.0

0.0

0.0

0.0

0.0

25.9
Elastic constants [Sn]

1

2

3

4

5

6

98.1

3.5

26.8

0.0

0.0

0.0

3.5

98.1

26.8

0.0

0.0

0.0

26.8

26.8

97.6

0.0

0.0

0.0

0.0

0.0

0.0

2.1

0.0

0.0

0.0

0.0

0.0

0.0

2.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

78.9

24.4

51.2

0.0

0.0

0.0

24.4

78.9

51.2

0.0

0.0

0.0

51.2

51.2

58.3

0.0

0.0

0.0

0.0

0.0

0.0

24.6

0.0

0.0

0.0

0.0

0.0

0.0

24.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

98.0

30.6

38.1

1.4

0.0

0.0

30.6

97.9

38.1

0.0

0.0

0.0

38.1

38.1

102.0

0.0

0.0

0.0

1.4

0.0

0.0

26.9

0.0

0.0

0.0

0.0

0.0

0.0

26.9

1.4

0.0

0.0

0.0

0.0

1.4

33.6
Elastic constants [La]

1

2

3

4

5

6

95.1

31.0

34.7

0.0

0.0

0.0

31.0

95.0

34.7

0.0

0.0

0.0

34.7

34.7

103.9

0.0

0.0

0.0

0.0

0.0

0.0

24.7

0.0

0.0

0.0

0.0

0.0

0.0

24.6

0.0

0.0

0.0

0.0

0.0

0.0

32.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

41.6

41.6

0.0

0.0

0.0

41.6

0.0

41.6

0.0

0.0

0.0

41.6

41.6

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

35.5

28.7

28.7

0.0

0.0

0.0

28.7

35.5

28.7

0.0

0.0

0.0

28.7

28.7

35.5

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

69.9

43.7

43.7

0.0

0.0

0.0

43.7

69.9

43.7

0.0

0.0

0.0

43.7

43.7

69.9

0.0

0.0

0.0

0.0

0.0

0.0

29.6

0.0

0.0

0.0

0.0

0.0

0.0

29.6

0.0

0.0

0.0

0.0

0.0

0.0

29.6
Elastic constants [bcc]

1

2

3

4

5

6

48.6

54.0

54.0

0.0

0.0

0.0

54.0

48.6

54.0

0.0

0.0

0.0

54.0

54.0

48.6

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8
Elastic constants [hcp]

1

2

3

4

5

6

97.4

25.4

35.9

0.0

0.0

0.0

25.4

97.5

35.9

0.0

0.0

0.0

35.9

35.9

80.1

0.0

0.0

0.0

0.0

0.0

0.0

27.0

0.0

0.0

0.0

0.0

0.0

0.0

27.0

0.0

0.0

0.0

0.0

0.0

0.0

35.8