polymlp-00068 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2696.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred521.png

Equation of state

../../../../_images/polymlp_eos521.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep521.png

Phonon density of states

../../../../_images/polymlp_phonon_dos521.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-4.22438

-4.21972

icsd-652876-[hcp-Mg]

-4.22437

-4.21971

icsd-236858-[O8]

-4.22436

-4.2197

icsd-31692-[Pu(mP16)]

-4.22434

-4.21965

icsd-652633-[Sm]

-4.20621

-4.20579

icsd-52916-[La]

-4.19685

-4.19679

icsd-161381-[K(HP)]

-4.19684

-4.19677

icsd-31170-[C(P63mc)]

-4.19684

-4.19679

icsd-182587-[Nickeline-NiAs]

-4.1968

-4.19675

icsd-104296-[Hg(LT)]

-4.17198

-4.17193

icsd-168172-[I(Immm)]

-4.17198

-4.17199

icsd-246446-[Bi(III)]

-4.17198

-4.17199

icsd-42679-[Sb(mP4)]

-4.17198

-4.17201

icsd-52914-[ccp-Cu]

-4.17197

-4.172

icsd-57192-[Cs(tP8)]

-4.17197

-4.17199

icsd-248500-[O2(mS4)]

-4.17196

-4.17197

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

-4.17194

-4.17198

icsd-639810-[In]

-4.17194

-4.17195

icsd-108682-[Pr(hP6)]

-4.17188

-4.17184

icsd-189786-[Si(oS16)]

-4.17079

-4.17436

icsd-187431-[CaHg2]

-4.16528

-4.16428

icsd-56897-[SmNiSb]

-4.16527

-4.16421

icsd-157920-[IrV]

-4.14997

-4.15074

icsd-109012-[Li(cI16)]

-4.14833

-4.152

icsd-2091-[Se3S5]

-4.12804

-4.13681

icsd-648333-[Pa]

-4.11618

-4.1156

icsd-43216-[Sn(tI2)]

-4.11618

-4.11545

icsd-52412-[Sc]

-4.11616

-4.11564

icsd-162256-[Ga]

-4.11616

-4.11563

icsd-194468-[I2]

-4.11604

-4.11576

icsd-105489-[FeB]

-4.11598

-4.11572

icsd-76156-[bcc-W]

-4.11581

-4.11585

icsd-656457-[Po(hR1)]

-4.11581

-4.11585

icsd-97742-[Sb2Te3]

-4.1158

-4.11574

icsd-248474-[Pu(oF8)]

-4.11296

-4.1112

icsd-27249-[CO]

-4.09954

-4.10056

icsd-26482-[N2(cP8)]

-4.0995

-4.1006

icsd-280872-[Ta(tP30)]

-4.08372

-4.0868

icsd-189436-[B(tP50)]

-4.06856

-4.07466

icsd-653797-[Pu(mS34)]

-4.06493

-4.07227

icsd-642937-[Mn(cP20)]

-4.05576

-4.04799

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

-4.03638

-4.0422

icsd-609832-[P(black)]

-4.02986

-4.03123

icsd-52501-[Te(mP4)]

-4.02965

-4.02538

icsd-43251-[S8(Fddd)]

-4.02697

-4.02751

icsd-76041-[U(beta)]

-4.02061

-4.0125

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

-4.01975

-4.01899

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

-4.00996

-4.0068

icsd-43539-[Ga(Cmcm)]

-3.99849

-3.99878

icsd-30606-[Se(beta)]

-3.99168

-3.99651

icsd-108326-[Cr3Si]

-3.98397

-3.97922

icsd-165725-[Co(tP28)]

-3.93323

-3.93721

icsd-644520-[N2(epsilon)]

-3.91661

-3.91977

icsd-37090-[S6]

-3.91553

-3.91357

icsd-189460-[MnP]

-3.85075

-3.85116

icsd-56503-[GaSb]

-3.82525

-3.82527

icsd-236662-[Sn]

-3.82525

-3.82528

icsd-653719-[Bi]

-3.82451

-3.82516

icsd-62747-[B(hR12)]

-3.81441

-3.8152

icsd-109018-[Cs(HP)]

-3.81303

-3.81239

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

-3.80411

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70775

-3.70763

icsd-245956-[Ge]

-3.55258

-3.55098

icsd-109027-[Sr(HP)]

-3.47723

-3.47656

icsd-162242-[Ca(III)]

-3.47722

-3.47659

icsd-182732-[BN(P1)]

-3.4771

-3.47663

icsd-185973-[C3N2]

-3.47705

-3.48093

icsd-181082-[C(P1)]

-3.477

-3.4764

icsd-43211-[Po(alpha)]

-3.477

-3.4764

icsd-616526-[As]

-3.477

-3.47652

icsd-31829-[Graphite(3R)]

-3.47699

-3.47649

icsd-653045-[Se(gamma)]

-3.47698

-3.47649

icsd-173517-[Ge(HP)]

-3.4706

-3.48699

icsd-165132-[B28]

-3.41803

-3.42545

icsd-193439-[Graphite(2H)]

-3.38496

-3.38544

icsd-26463-[S12]

-3.35475

-3.35423

icsd-245950-[Ge(cF136)]

-3.33829

-3.3386

icsd-88815-[Graphite(oS16)]

-3.33751

-3.3381

icsd-28540-[H2]

-3.18332

-3.18569

icsd-88820-[Si(HP)]

-3.14531

-3.14623

icsd-24892-[N2]

-2.95782

-2.95859

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

-2.30085

-2.30028

icsd-167204-[Ge(hP8)]

-2.28663

-2.28571

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

-2.26737

-2.26998

icsd-15535-[O2(hR2)]

-2.26736

-2.27004

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

-2.25647

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8131

3.7128

3.7128

3.5411

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.2049

5.5812

5.5812

3.0885

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8131

3.7128

3.7128

3.5411

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

217.8904

3.2833

3.2833

23.3394

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9084

3.2742

3.2742

10.4384

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

249.2253

6.2931

6.2931

6.2931

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4419

2.9411

2.9411

2.9411

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8717

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

48.7852

3.654

3.654

3.654

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.2974

3.3001

3.3001

5.1208

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

45.6

71.5

55.4

0.0

0.0

0.0

71.5

45.6

55.4

0.0

0.0

0.0

55.4

55.4

67.1

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

23.4
Elastic constants [Sn]

1

2

3

4

5

6

77.3

14.9

14.6

0.0

0.0

0.0

14.9

77.3

14.6

0.0

0.0

0.0

14.6

14.6

80.4

0.0

0.0

0.0

0.0

0.0

0.0

1.3

0.0

0.0

0.0

0.0

0.0

0.0

1.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

82.1

35.0

55.4

0.0

0.0

0.0

35.0

82.1

55.4

0.0

0.0

0.0

55.4

55.4

67.1

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

104.4

33.3

32.2

3.6

0.0

0.0

33.3

104.4

32.2

0.0

0.0

0.0

32.2

32.2

94.9

0.0

0.0

0.0

3.6

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

3.6

0.0

0.0

0.0

0.0

3.6

35.7
Elastic constants [La]

1

2

3

4

5

6

102.1

35.4

33.1

0.0

0.0

0.0

35.4

102.1

33.1

0.0

0.0

0.0

33.1

33.1

98.2

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

33.5
Elastic constants [diamond]

1

2

3

4

5

6

0.0

34.3

34.3

0.0

0.0

0.0

34.3

0.0

34.3

0.0

0.0

0.0

34.3

34.3

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

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

20.8

25.5

25.5

0.0

0.0

0.0

25.5

20.8

25.5

0.0

0.0

0.0

25.5

25.5

20.8

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

67.9

47.5

47.5

0.0

0.0

0.0

47.5

67.9

47.5

0.0

0.0

0.0

47.5

47.5

67.9

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

35.7

0.0

0.0

0.0

0.0

0.0

0.0

35.7
Elastic constants [bcc]

1

2

3

4

5

6

51.3

61.1

61.1

0.0

0.0

0.0

61.1

51.3

61.1

0.0

0.0

0.0

61.1

61.1

51.3

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

19.7
Elastic constants [hcp]

1

2

3

4

5

6

109.3

29.1

28.2

0.0

0.0

0.0

29.1

109.3

28.2

0.0

0.0

0.0

28.2

28.2

83.0

0.0

0.0

0.0

0.0

0.0

0.0

29.7

0.0

0.0

0.0

0.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

40.2