polymlp-00192 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2703.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred528.png

Equation of state

../../../../_images/polymlp_eos528.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep528.png

Phonon density of states

../../../../_images/polymlp_phonon_dos528.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-4.2198

-4.21972

icsd-652876-[hcp-Mg]

-4.2198

-4.21971

icsd-236858-[O8]

-4.21978

-4.2197

icsd-31692-[Pu(mP16)]

-4.21977

-4.21965

icsd-652633-[Sm]

-4.20615

-4.20579

icsd-52916-[La]

-4.19713

-4.19679

icsd-31170-[C(P63mc)]

-4.19713

-4.19679

icsd-161381-[K(HP)]

-4.19712

-4.19677

icsd-182587-[Nickeline-NiAs]

-4.19709

-4.19675

icsd-189786-[Si(oS16)]

-4.17277

-4.17436

icsd-104296-[Hg(LT)]

-4.17205

-4.17193

icsd-52914-[ccp-Cu]

-4.17204

-4.172

icsd-168172-[I(Immm)]

-4.17204

-4.17199

icsd-42679-[Sb(mP4)]

-4.17204

-4.17201

icsd-246446-[Bi(III)]

-4.17204

-4.17199

icsd-57192-[Cs(tP8)]

-4.17203

-4.17199

icsd-248500-[O2(mS4)]

-4.17202

-4.17197

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

-4.17201

-4.17198

icsd-639810-[In]

-4.17199

-4.17195

icsd-108682-[Pr(hP6)]

-4.17196

-4.17184

icsd-187431-[CaHg2]

-4.16428

-4.16428

icsd-56897-[SmNiSb]

-4.16425

-4.16421

icsd-109012-[Li(cI16)]

-4.15192

-4.152

icsd-157920-[IrV]

-4.15116

-4.15074

icsd-2091-[Se3S5]

-4.1336

-4.13681

icsd-76156-[bcc-W]

-4.11584

-4.11585

icsd-656457-[Po(hR1)]

-4.11584

-4.11585

icsd-194468-[I2]

-4.11583

-4.11576

icsd-105489-[FeB]

-4.11582

-4.11572

icsd-97742-[Sb2Te3]

-4.11579

-4.11574

icsd-52412-[Sc]

-4.11576

-4.11564

icsd-162256-[Ga]

-4.11575

-4.11563

icsd-648333-[Pa]

-4.1157

-4.1156

icsd-43216-[Sn(tI2)]

-4.11558

-4.11545

icsd-248474-[Pu(oF8)]

-4.11149

-4.1112

icsd-26482-[N2(cP8)]

-4.0999

-4.1006

icsd-27249-[CO]

-4.0999

-4.10056

icsd-280872-[Ta(tP30)]

-4.08592

-4.0868

icsd-189436-[B(tP50)]

-4.07424

-4.07466

icsd-653797-[Pu(mS34)]

-4.07103

-4.07227

icsd-642937-[Mn(cP20)]

-4.0475

-4.04799

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

-4.04146

-4.0422

icsd-609832-[P(black)]

-4.0311

-4.03123

icsd-43251-[S8(Fddd)]

-4.02704

-4.02751

icsd-52501-[Te(mP4)]

-4.0269

-4.02538

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

-4.01922

-4.01899

icsd-76041-[U(beta)]

-4.01327

-4.0125

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

-4.00874

-4.0068

icsd-43539-[Ga(Cmcm)]

-4.00022

-3.99878

icsd-30606-[Se(beta)]

-3.99302

-3.99651

icsd-108326-[Cr3Si]

-3.98048

-3.97922

icsd-165725-[Co(tP28)]

-3.93761

-3.93721

icsd-644520-[N2(epsilon)]

-3.91952

-3.91977

icsd-37090-[S6]

-3.9179

-3.91357

icsd-189460-[MnP]

-3.85143

-3.85116

icsd-653719-[Bi]

-3.82525

-3.82516

icsd-236662-[Sn]

-3.82511

-3.82528

icsd-56503-[GaSb]

-3.82511

-3.82527

icsd-62747-[B(hR12)]

-3.81542

-3.8152

icsd-109018-[Cs(HP)]

-3.81274

-3.81239

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

-3.80415

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.7076

-3.70763

icsd-245956-[Ge]

-3.55631

-3.55098

icsd-173517-[Ge(HP)]

-3.48309

-3.48699

icsd-185973-[C3N2]

-3.48003

-3.48093

icsd-182732-[BN(P1)]

-3.47656

-3.47663

icsd-616526-[As]

-3.47654

-3.47652

icsd-181082-[C(P1)]

-3.47654

-3.4764

icsd-43211-[Po(alpha)]

-3.47654

-3.4764

icsd-162242-[Ca(III)]

-3.47653

-3.47659

icsd-31829-[Graphite(3R)]

-3.47653

-3.47649

icsd-109027-[Sr(HP)]

-3.47652

-3.47656

icsd-653045-[Se(gamma)]

-3.47652

-3.47649

icsd-165132-[B28]

-3.42417

-3.42545

icsd-193439-[Graphite(2H)]

-3.38506

-3.38544

icsd-26463-[S12]

-3.35471

-3.35423

icsd-245950-[Ge(cF136)]

-3.33868

-3.3386

icsd-88815-[Graphite(oS16)]

-3.3381

-3.3381

icsd-28540-[H2]

-3.18358

-3.18569

icsd-88820-[Si(HP)]

-3.14546

-3.14623

icsd-24892-[N2]

-2.95895

-2.95859

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

-2.29922

-2.30028

icsd-167204-[Ge(hP8)]

-2.28354

-2.28571

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

-2.26766

-2.26998

icsd-15535-[O2(hR2)]

-2.26764

-2.27004

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

-2.2558

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.807

3.6778

3.6778

3.6083

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.4056

5.5797

5.5797

3.0966

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9216

4.5935

4.5935

4.5935

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8074

3.2745

3.2745

10.4251

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

249.4517

6.295

6.295

6.295

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4259

2.9405

2.9405

2.9405

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9217

4.5935

4.5935

4.5935

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8049

3.6544

3.6544

3.6544

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4223

3.3029

3.3029

5.1253

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

47.6

57.7

50.9

0.0

0.0

0.0

57.7

47.6

50.9

0.0

0.0

0.0

50.9

50.9

54.0

0.0

0.0

0.0

0.0

0.0

0.0

25.2

0.0

0.0

0.0

0.0

0.0

0.0

25.2

0.0

0.0

0.0

0.0

0.0

0.0

26.8
Elastic constants [Sn]

1

2

3

4

5

6

82.7

5.8

21.4

0.0

0.0

0.0

5.8

82.7

21.4

0.0

0.0

0.0

21.4

21.4

110.0

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

75.1

47.5

47.5

0.0

0.0

0.0

47.5

75.1

47.5

0.0

0.0

0.0

47.5

47.5

75.1

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 [La]

1

2

3

4

5

6

98.5

35.9

35.8

0.0

0.0

0.0

35.9

98.5

35.8

0.0

0.0

0.0

35.8

35.8

98.4

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.4

0.0

0.0

0.0

0.0

0.0

0.0

31.1
Elastic constants [diamond]

1

2

3

4

5

6

0.0

33.9

33.9

0.0

0.0

0.0

33.9

0.0

33.9

0.0

0.0

0.0

33.9

33.9

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

30.7

32.5

32.5

0.0

0.0

0.0

32.5

30.7

32.5

0.0

0.0

0.0

32.5

32.5

30.7

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

75.1

47.5

47.5

0.0

0.0

0.0

47.5

75.1

47.5

0.0

0.0

0.0

47.5

47.5

75.1

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

48.9

52.2

52.2

0.0

0.0

0.0

52.2

48.9

52.2

0.0

0.0

0.0

52.2

52.2

48.9

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7
Elastic constants [hcp]

1

2

3

4

5

6

111.8

35.5

39.3

0.0

0.0

0.0

35.5

111.9

39.3

0.0

0.0

0.0

39.3

39.3

80.9

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

29.9

0.0

0.0

0.0

0.0

0.0

0.0

37.4