polymlp-00067 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2825.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred650.png

Equation of state

../../../../_images/polymlp_eos650.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep650.png

Phonon density of states

../../../../_images/polymlp_phonon_dos650.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.09767

-1.10019

icsd-31692-[Pu(mP16)]

-1.09764

-1.09826

icsd-652876-[hcp-Mg]

-1.09753

-1.09853

icsd-653381-[U]

-1.09745

-1.09848

icsd-105489-[FeB]

-1.09723

-1.09581

icsd-652633-[Sm]

-1.09164

-1.09287

icsd-52916-[La]

-1.08935

-1.09094

icsd-31170-[C(P63mc)]

-1.0893

-1.09093

icsd-161381-[K(HP)]

-1.08927

-1.09081

icsd-108682-[Pr(hP6)]

-1.08097

-1.07733

icsd-52501-[Te(mP4)]

-1.08048

-1.07924

icsd-43539-[Ga(Cmcm)]

-1.07983

-1.07693

icsd-248500-[O2(mS4)]

-1.07969

-1.0792

icsd-42679-[Sb(mP4)]

-1.07886

-1.08086

icsd-189786-[Si(oS16)]

-1.07882

-1.07937

icsd-246446-[Bi(III)]

-1.07851

-1.07886

icsd-648333-[Pa]

-1.07835

-1.07888

icsd-43216-[Sn(tI2)]

-1.07833

-1.07888

icsd-97742-[Sb2Te3]

-1.0775

-1.07713

icsd-653045-[Se(gamma)]

-1.07586

-1.07552

icsd-616526-[As]

-1.07582

-1.07564

icsd-168172-[I(Immm)]

-1.07578

-1.07668

icsd-157920-[IrV]

-1.0757

-1.07554

icsd-104296-[Hg(LT)]

-1.07565

-1.07713

icsd-52914-[ccp-Cu]

-1.07553

-1.07597

icsd-52412-[Sc]

-1.07552

-1.07595

icsd-639810-[In]

-1.0755

-1.07691

icsd-194468-[I2]

-1.07548

-1.07533

icsd-57192-[Cs(tP8)]

-1.07547

-1.07684

icsd-642937-[Mn(cP20)]

-1.06988

-1.07156

icsd-30606-[Se(beta)]

-1.06625

-1.06413

icsd-248474-[Pu(oF8)]

-1.06524

-1.06275

icsd-108326-[Cr3Si]

-1.06492

-1.06504

icsd-76041-[U(beta)]

-1.06416

-1.06844

icsd-109012-[Li(cI16)]

-1.06407

-1.0556

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

-1.06161

-1.06263

icsd-280872-[Ta(tP30)]

-1.06147

-1.06256

icsd-653797-[Pu(mS34)]

-1.05612

-1.06008

icsd-165725-[Co(tP28)]

-1.05521

-1.058

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

-1.05509

-1.05371

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

-1.05278

-1.05222

icsd-27249-[CO]

-1.05119

-1.05159

icsd-26482-[N2(cP8)]

-1.05119

-1.05159

icsd-15535-[O2(hR2)]

-1.03555

-1.03743

icsd-24892-[N2]

-1.03553

-1.03699

icsd-31829-[Graphite(3R)]

-1.03552

-1.03736

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

-1.03551

-1.0369

icsd-165132-[B28]

-1.03416

-1.03431

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

-1.03228

-1.04046

icsd-2091-[Se3S5]

-1.029

-1.03035

icsd-56897-[SmNiSb]

-1.0171

-1.0176

icsd-76156-[bcc-W]

-1.0156

-1.0159

icsd-187431-[CaHg2]

-1.01435

-1.01575

icsd-656457-[Po(hR1)]

-1.01422

-1.01524

icsd-644520-[N2(epsilon)]

-1.01291

-1.01508

icsd-189460-[MnP]

-1.00968

-1.01104

icsd-43251-[S8(Fddd)]

-0.99948

-1.00031

icsd-26463-[S12]

-0.99899

-1.00618

icsd-109018-[Cs(HP)]

-0.99354

-0.99371

icsd-28540-[H2]

-0.98978

-0.98962

icsd-182732-[BN(P1)]

-0.98977

-0.98938

icsd-188336-[(Ca8)xCa2]

-0.98974

-0.98935

icsd-609832-[P(black)]

-0.98972

-0.98935

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

-0.98693

-0.98703

icsd-56503-[GaSb]

-0.98686

-0.98658

icsd-162242-[Ca(III)]

-0.98668

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96602

-0.96345

icsd-162256-[Ga]

-0.95009

-0.95241

icsd-653719-[Bi]

-0.93611

-0.93737

icsd-236662-[Sn]

-0.91913

-0.91646

icsd-62747-[B(hR12)]

-0.91714

-0.91688

icsd-189436-[B(tP50)]

-0.91423

-0.91286

icsd-245956-[Ge]

-0.88614

-0.88452

icsd-43211-[Po(alpha)]

-0.87284

-0.87343

icsd-181082-[C(P1)]

-0.87284

-0.87343

icsd-88815-[Graphite(oS16)]

-0.87283

-0.87219

icsd-109027-[Sr(HP)]

-0.8727

-0.87026

icsd-185973-[C3N2]

-0.81029

-0.809

icsd-193439-[Graphite(2H)]

-0.78239

-0.78183

icsd-37090-[S6]

-0.78084

-0.7859

icsd-88820-[Si(HP)]

-0.71929

-0.72175

icsd-173517-[Ge(HP)]

-0.67769

-0.67255

icsd-245950-[Ge(cF136)]

-0.64266

-0.64321

icsd-167204-[Ge(hP8)]

-0.63413

-0.63904

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

-0.6322

-0.63358

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

-0.62244

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.0205

3.4469

3.4469

2.6109

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3224

5.2008

5.2008

2.5629

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.4476

2.5839

2.5839

3.0176

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

137.9161

2.6419

2.6419

22.8174

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.383

2.6441

2.6441

10.1382

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.2581

5.8212

5.8212

5.8212

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1601

2.6285

2.6285

2.6285

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7087

3.9302

3.9302

3.9302

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7002

3.1312

3.1312

3.1312

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.5656

2.6378

2.6378

5.0725

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

68.9

72.6

45.7

0.0

0.0

0.0

72.6

68.9

45.7

0.0

0.0

0.0

45.7

45.7

175.8

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

2.6
Elastic constants [Sn]

1

2

3

4

5

6

75.5

45.6

34.8

0.0

0.0

0.0

45.6

75.5

34.8

0.0

0.0

0.0

34.8

34.8

113.2

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

146.1

20.1

60.2

0.0

0.0

0.0

20.1

29.3

19.9

0.0

0.0

0.0

60.2

19.9

145.3

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

43.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

141.6

55.4

51.5

0.0

0.0

0.0

55.4

141.6

51.5

1.9

0.0

0.0

51.5

51.5

62.9

0.2

0.0

0.0

0.0

1.9

0.2

17.4

0.0

0.0

0.0

0.0

0.0

0.0

17.4

0.0

0.0

0.0

0.0

0.0

0.0

44.1
Elastic constants [La]

1

2

3

4

5

6

136.7

54.9

51.1

0.0

0.0

0.0

54.9

136.7

51.1

0.0

0.0

0.0

51.1

51.1

61.7

0.0

0.0

0.0

0.0

0.0

0.0

14.9

0.0

0.0

0.0

0.0

0.0

0.0

14.9

0.0

0.0

0.0

0.0

0.0

0.0

41.8
Elastic constants [diamond]

1

2

3

4

5

6

17.3

32.0

32.0

0.0

0.0

0.0

32.0

17.3

32.0

0.0

0.0

0.0

32.0

32.0

17.3

0.0

0.0

0.0

0.0

0.0

0.0

23.0

0.0

0.0

0.0

0.0

0.0

0.0

23.0

0.0

0.0

0.0

0.0

0.0

0.0

23.0
Elastic constants [sc]

1

2

3

4

5

6

87.0

30.1

30.1

0.0

0.0

0.0

30.1

87.0

30.1

0.0

0.0

0.0

30.1

30.1

87.0

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 [fcc]

1

2

3

4

5

6

100.4

53.0

53.0

0.0

0.0

0.0

53.0

100.4

53.0

0.0

0.0

0.0

53.0

53.0

100.4

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 [bcc]

1

2

3

4

5

6

35.0

75.9

75.9

0.0

0.0

0.0

75.9

35.0

75.9

0.0

0.0

0.0

75.9

75.9

35.0

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6
Elastic constants [hcp]

1

2

3

4

5

6

151.4

56.7

52.7

0.0

0.0

0.0

56.7

151.4

52.7

0.0

0.0

0.0

52.7

52.7

66.8

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

48.5