polymlp-00136 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2829.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred654.png

Equation of state

../../../../_images/polymlp_eos654.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep654.png

Phonon density of states

../../../../_images/polymlp_phonon_dos654.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.09812

-1.10019

icsd-652876-[hcp-Mg]

-1.09806

-1.09853

icsd-31692-[Pu(mP16)]

-1.09802

-1.09826

icsd-653381-[U]

-1.09798

-1.09848

icsd-105489-[FeB]

-1.0978

-1.09581

icsd-652633-[Sm]

-1.0922

-1.09287

icsd-52916-[La]

-1.09017

-1.09094

icsd-31170-[C(P63mc)]

-1.09012

-1.09093

icsd-161381-[K(HP)]

-1.09011

-1.09081

icsd-189786-[Si(oS16)]

-1.07962

-1.07937

icsd-52501-[Te(mP4)]

-1.07955

-1.07924

icsd-246446-[Bi(III)]

-1.07952

-1.07886

icsd-648333-[Pa]

-1.07941

-1.07888

icsd-43216-[Sn(tI2)]

-1.0794

-1.07888

icsd-42679-[Sb(mP4)]

-1.07938

-1.08086

icsd-108682-[Pr(hP6)]

-1.07898

-1.07733

icsd-248500-[O2(mS4)]

-1.07876

-1.0792

icsd-97742-[Sb2Te3]

-1.07747

-1.07713

icsd-616526-[As]

-1.07638

-1.07564

icsd-653045-[Se(gamma)]

-1.07634

-1.07552

icsd-168172-[I(Immm)]

-1.07608

-1.07668

icsd-104296-[Hg(LT)]

-1.07601

-1.07713

icsd-157920-[IrV]

-1.07601

-1.07554

icsd-52914-[ccp-Cu]

-1.07592

-1.07597

icsd-52412-[Sc]

-1.07591

-1.07595

icsd-639810-[In]

-1.07589

-1.07691

icsd-57192-[Cs(tP8)]

-1.07586

-1.07684

icsd-194468-[I2]

-1.07585

-1.07533

icsd-43539-[Ga(Cmcm)]

-1.07511

-1.07693

icsd-642937-[Mn(cP20)]

-1.07195

-1.07156

icsd-76041-[U(beta)]

-1.06728

-1.06844

icsd-108326-[Cr3Si]

-1.06535

-1.06504

icsd-30606-[Se(beta)]

-1.06379

-1.06413

icsd-248474-[Pu(oF8)]

-1.06247

-1.06275

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

-1.06215

-1.06263

icsd-280872-[Ta(tP30)]

-1.06205

-1.06256

icsd-653797-[Pu(mS34)]

-1.05893

-1.06008

icsd-109012-[Li(cI16)]

-1.05816

-1.0556

icsd-165725-[Co(tP28)]

-1.05705

-1.058

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

-1.05454

-1.05222

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

-1.05358

-1.05371

icsd-26482-[N2(cP8)]

-1.05186

-1.05159

icsd-27249-[CO]

-1.05186

-1.05159

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

-1.03839

-1.04046

icsd-15535-[O2(hR2)]

-1.036

-1.03743

icsd-31829-[Graphite(3R)]

-1.03597

-1.03736

icsd-24892-[N2]

-1.03578

-1.03699

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

-1.03576

-1.0369

icsd-165132-[B28]

-1.0349

-1.03431

icsd-2091-[Se3S5]

-1.03017

-1.03035

icsd-56897-[SmNiSb]

-1.01714

-1.0176

icsd-187431-[CaHg2]

-1.01482

-1.01575

icsd-656457-[Po(hR1)]

-1.0146

-1.01524

icsd-644520-[N2(epsilon)]

-1.01439

-1.01508

icsd-76156-[bcc-W]

-1.01435

-1.0159

icsd-189460-[MnP]

-1.00996

-1.01104

icsd-26463-[S12]

-1.0047

-1.00618

icsd-43251-[S8(Fddd)]

-0.99971

-1.00031

icsd-109018-[Cs(HP)]

-0.99299

-0.99371

icsd-28540-[H2]

-0.98954

-0.98962

icsd-182732-[BN(P1)]

-0.98954

-0.98938

icsd-609832-[P(black)]

-0.98951

-0.98935

icsd-188336-[(Ca8)xCa2]

-0.9895

-0.98935

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

-0.98687

-0.98703

icsd-56503-[GaSb]

-0.98683

-0.98658

icsd-162242-[Ca(III)]

-0.98663

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96552

-0.96345

icsd-162256-[Ga]

-0.95161

-0.95241

icsd-653719-[Bi]

-0.9379

-0.93737

icsd-236662-[Sn]

-0.91839

-0.91646

icsd-62747-[B(hR12)]

-0.91664

-0.91688

icsd-189436-[B(tP50)]

-0.91226

-0.91286

icsd-245956-[Ge]

-0.88435

-0.88452

icsd-43211-[Po(alpha)]

-0.87287

-0.87343

icsd-181082-[C(P1)]

-0.87287

-0.87343

icsd-88815-[Graphite(oS16)]

-0.87285

-0.87219

icsd-109027-[Sr(HP)]

-0.8727

-0.87026

icsd-185973-[C3N2]

-0.80866

-0.809

icsd-37090-[S6]

-0.78426

-0.7859

icsd-193439-[Graphite(2H)]

-0.78195

-0.78183

icsd-88820-[Si(HP)]

-0.72107

-0.72175

icsd-173517-[Ge(HP)]

-0.67477

-0.67255

icsd-245950-[Ge(cF136)]

-0.64297

-0.64321

icsd-167204-[Ge(hP8)]

-0.63795

-0.63904

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

-0.63171

-0.63358

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

-0.62374

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.0106

3.4431

3.4431

2.6159

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3725

5.2085

5.2085

2.5572

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.4156

2.5832

2.5832

3.0136

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

137.9196

2.6399

2.6399

22.8526

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.462

2.6372

2.6372

10.2043

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.1442

5.8201

5.8201

5.8201

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1688

2.6289

2.6289

2.6289

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7333

3.9308

3.9308

3.9308

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7637

3.1334

3.1334

3.1334

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.5718

2.6417

2.6417

5.0586

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

66.5

65.7

50.3

0.0

0.0

0.0

65.7

66.5

50.3

0.0

0.0

0.0

50.3

50.3

194.5

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

3.1
Elastic constants [Sn]

1

2

3

4

5

6

64.6

43.9

40.5

0.0

0.0

0.0

43.9

64.6

40.5

0.0

0.0

0.0

40.5

40.5

108.1

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 [Bi]

1

2

3

4

5

6

139.6

26.4

53.5

0.0

0.0

0.0

26.4

35.3

26.4

0.0

0.0

0.0

53.5

26.4

139.6

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

43.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

152.8

52.5

51.5

0.0

0.0

0.0

52.5

152.6

51.5

3.4

0.0

0.0

51.5

51.5

57.3

0.1

0.0

0.0

0.0

3.4

0.1

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

50.0
Elastic constants [La]

1

2

3

4

5

6

149.9

52.8

51.4

0.0

0.0

0.0

52.8

149.3

51.3

0.0

0.0

0.0

51.4

51.3

57.1

0.0

0.0

0.0

0.0

0.0

0.0

20.5

0.0

0.0

0.0

0.0

0.0

0.0

20.6

0.0

0.0

0.0

0.0

0.0

0.0

48.3
Elastic constants [diamond]

1

2

3

4

5

6

19.4

33.5

33.5

0.0

0.0

0.0

33.5

19.4

33.5

0.0

0.0

0.0

33.5

33.5

19.4

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7
Elastic constants [sc]

1

2

3

4

5

6

90.6

34.0

34.0

0.0

0.0

0.0

34.0

90.6

34.0

0.0

0.0

0.0

34.0

34.0

90.6

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 [fcc]

1

2

3

4

5

6

108.6

53.0

53.0

0.0

0.0

0.0

53.0

108.6

53.0

0.0

0.0

0.0

53.0

53.0

108.6

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 [bcc]

1

2

3

4

5

6

35.0

84.3

84.3

0.0

0.0

0.0

84.3

35.0

84.3

0.0

0.0

0.0

84.3

84.3

35.0

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

1.0
Elastic constants [hcp]

1

2

3

4

5

6

161.4

52.1

50.4

0.0

0.0

0.0

52.1

161.4

50.4

0.0

0.0

0.0

50.4

50.4

55.1

0.0

0.0

0.0

0.0

0.0

0.0

28.0

0.0

0.0

0.0

0.0

0.0

0.0

28.0

0.0

0.0

0.0

0.0

0.0

0.0

54.4