polymlp-00100 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2699.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred524.png

Equation of state

../../../../_images/polymlp_eos524.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep524.png

Phonon density of states

../../../../_images/polymlp_phonon_dos524.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-4.22049

-4.21972

icsd-652876-[hcp-Mg]

-4.22048

-4.21971

icsd-236858-[O8]

-4.22047

-4.2197

icsd-31692-[Pu(mP16)]

-4.22045

-4.21965

icsd-652633-[Sm]

-4.20537

-4.20579

icsd-52916-[La]

-4.19706

-4.19679

icsd-31170-[C(P63mc)]

-4.19706

-4.19679

icsd-161381-[K(HP)]

-4.19705

-4.19677

icsd-182587-[Nickeline-NiAs]

-4.19702

-4.19675

icsd-189786-[Si(oS16)]

-4.17312

-4.17436

icsd-104296-[Hg(LT)]

-4.17227

-4.17193

icsd-52914-[ccp-Cu]

-4.17227

-4.172

icsd-168172-[I(Immm)]

-4.17227

-4.17199

icsd-42679-[Sb(mP4)]

-4.17227

-4.17201

icsd-246446-[Bi(III)]

-4.17227

-4.17199

icsd-57192-[Cs(tP8)]

-4.17226

-4.17199

icsd-248500-[O2(mS4)]

-4.17225

-4.17197

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

-4.17223

-4.17198

icsd-639810-[In]

-4.17222

-4.17195

icsd-108682-[Pr(hP6)]

-4.17217

-4.17184

icsd-187431-[CaHg2]

-4.16431

-4.16428

icsd-56897-[SmNiSb]

-4.16429

-4.16421

icsd-157920-[IrV]

-4.15157

-4.15074

icsd-109012-[Li(cI16)]

-4.15132

-4.152

icsd-2091-[Se3S5]

-4.13221

-4.13681

icsd-52412-[Sc]

-4.11606

-4.11564

icsd-162256-[Ga]

-4.11605

-4.11563

icsd-648333-[Pa]

-4.11605

-4.1156

icsd-194468-[I2]

-4.11604

-4.11576

icsd-105489-[FeB]

-4.116

-4.11572

icsd-43216-[Sn(tI2)]

-4.11598

-4.11545

icsd-76156-[bcc-W]

-4.11593

-4.11585

icsd-97742-[Sb2Te3]

-4.11592

-4.11574

icsd-656457-[Po(hR1)]

-4.11592

-4.11585

icsd-248474-[Pu(oF8)]

-4.1116

-4.1112

icsd-26482-[N2(cP8)]

-4.09949

-4.1006

icsd-27249-[CO]

-4.09948

-4.10056

icsd-280872-[Ta(tP30)]

-4.08637

-4.0868

icsd-189436-[B(tP50)]

-4.07232

-4.07466

icsd-653797-[Pu(mS34)]

-4.06764

-4.07227

icsd-642937-[Mn(cP20)]

-4.05093

-4.04799

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

-4.04083

-4.0422

icsd-609832-[P(black)]

-4.03031

-4.03123

icsd-52501-[Te(mP4)]

-4.02715

-4.02538

icsd-43251-[S8(Fddd)]

-4.02695

-4.02751

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

-4.01923

-4.01899

icsd-76041-[U(beta)]

-4.01412

-4.0125

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

-4.00516

-4.0068

icsd-43539-[Ga(Cmcm)]

-4.00112

-3.99878

icsd-30606-[Se(beta)]

-3.99153

-3.99651

icsd-108326-[Cr3Si]

-3.98162

-3.97922

icsd-165725-[Co(tP28)]

-3.93489

-3.93721

icsd-644520-[N2(epsilon)]

-3.91968

-3.91977

icsd-37090-[S6]

-3.91777

-3.91357

icsd-189460-[MnP]

-3.85134

-3.85116

icsd-653719-[Bi]

-3.82545

-3.82516

icsd-236662-[Sn]

-3.82489

-3.82528

icsd-56503-[GaSb]

-3.82488

-3.82527

icsd-62747-[B(hR12)]

-3.81613

-3.8152

icsd-109018-[Cs(HP)]

-3.81273

-3.81239

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

-3.80552

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70752

-3.70763

icsd-245956-[Ge]

-3.55479

-3.55098

icsd-173517-[Ge(HP)]

-3.4822

-3.48699

icsd-185973-[C3N2]

-3.47858

-3.48093

icsd-109027-[Sr(HP)]

-3.47661

-3.47656

icsd-162242-[Ca(III)]

-3.4766

-3.47659

icsd-182732-[BN(P1)]

-3.4764

-3.47663

icsd-616526-[As]

-3.47622

-3.47652

icsd-181082-[C(P1)]

-3.47622

-3.4764

icsd-43211-[Po(alpha)]

-3.47622

-3.4764

icsd-31829-[Graphite(3R)]

-3.4762

-3.47649

icsd-653045-[Se(gamma)]

-3.4762

-3.47649

icsd-165132-[B28]

-3.42398

-3.42545

icsd-193439-[Graphite(2H)]

-3.38522

-3.38544

icsd-26463-[S12]

-3.35765

-3.35423

icsd-245950-[Ge(cF136)]

-3.33881

-3.3386

icsd-88815-[Graphite(oS16)]

-3.3381

-3.3381

icsd-28540-[H2]

-3.18276

-3.18569

icsd-88820-[Si(HP)]

-3.14512

-3.14623

icsd-24892-[N2]

-2.95811

-2.95859

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

-2.29882

-2.30028

icsd-167204-[Ge(hP8)]

-2.28632

-2.28571

icsd-15535-[O2(hR2)]

-2.26821

-2.27004

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

-2.26816

-2.26998

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

-2.25676

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.7961

3.6978

3.6978

3.5687

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.296

5.5761

5.5761

3.097

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9162

4.5934

4.5934

4.5934

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

217.9118

3.2829

3.2829

23.3472

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8017

3.2744

3.2744

10.4256

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

247.6183

6.2795

6.2795

6.2795

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4214

2.9404

2.9404

2.9404

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9162

4.5934

4.5934

4.5934

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.7768

3.6537

3.6537

3.6537

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4128

3.303

3.303

5.124

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

45.3

61.6

52.5

0.0

0.0

0.0

61.6

45.3

52.5

0.0

0.0

0.0

52.5

52.5

60.3

0.0

0.0

0.0

0.0

0.0

0.0

22.1

0.0

0.0

0.0

0.0

0.0

0.0

22.1

0.0

0.0

0.0

0.0

0.0

0.0

24.4
Elastic constants [Sn]

1

2

3

4

5

6

85.6

18.1

16.1

0.0

0.0

0.0

18.1

85.6

16.1

0.0

0.0

0.0

16.1

16.1

96.9

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

72.1

46.6

46.6

0.0

0.0

0.0

46.6

72.1

46.6

0.0

0.0

0.0

46.6

46.6

72.1

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

0.0

0.0

0.0

0.0

0.0

0.0

34.1
Elastic constants [Sm]

1

2

3

4

5

6

93.4

28.1

34.9

2.9

0.0

0.0

28.1

93.4

34.9

0.0

0.0

0.0

34.9

34.9

96.2

0.0

0.0

0.0

2.9

0.0

0.0

27.9

0.0

0.0

0.0

0.0

0.0

0.0

27.9

2.9

0.0

0.0

0.0

0.0

2.9

32.8
Elastic constants [La]

1

2

3

4

5

6

93.4

31.3

34.9

0.0

0.0

0.0

31.3

93.4

34.9

0.0

0.0

0.0

34.9

34.9

96.8

0.0

0.0

0.0

0.0

0.0

0.0

26.8

0.0

0.0

0.0

0.0

0.0

0.0

26.8

0.0

0.0

0.0

0.0

0.0

0.0

31.2
Elastic constants [diamond]

1

2

3

4

5

6

0.0

39.7

39.7

0.0

0.0

0.0

39.7

0.0

39.7

0.0

0.0

0.0

39.7

39.7

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

22.4

31.1

31.1

0.0

0.0

0.0

31.1

22.4

31.1

0.0

0.0

0.0

31.1

31.1

22.4

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

72.1

46.6

46.6

0.0

0.0

0.0

46.6

72.1

46.6

0.0

0.0

0.0

46.6

46.6

72.1

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

0.0

0.0

0.0

0.0

0.0

0.0

34.1
Elastic constants [bcc]

1

2

3

4

5

6

48.3

54.4

54.4

0.0

0.0

0.0

54.4

48.3

54.4

0.0

0.0

0.0

54.4

54.4

48.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3
Elastic constants [hcp]

1

2

3

4

5

6

95.2

23.1

35.0

0.0

0.0

0.0

23.1

95.2

35.0

0.0

0.0

0.0

35.0

35.0

82.6

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.3

0.0

0.0

0.0

0.0

0.0

0.0

36.2