polymlp-00101 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2827.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred652.png

Equation of state

../../../../_images/polymlp_eos652.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep652.png

Phonon density of states

../../../../_images/polymlp_phonon_dos652.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31692-[Pu(mP16)]

-1.09839

-1.09826

icsd-236858-[O8]

-1.0983

-1.10019

icsd-652876-[hcp-Mg]

-1.09813

-1.09853

icsd-653381-[U]

-1.09805

-1.09848

icsd-105489-[FeB]

-1.09781

-1.09581

icsd-652633-[Sm]

-1.09204

-1.09287

icsd-52916-[La]

-1.08961

-1.09094

icsd-31170-[C(P63mc)]

-1.08956

-1.09093

icsd-161381-[K(HP)]

-1.08954

-1.09081

icsd-108682-[Pr(hP6)]

-1.08024

-1.07733

icsd-52501-[Te(mP4)]

-1.08007

-1.07924

icsd-248500-[O2(mS4)]

-1.0791

-1.0792

icsd-43539-[Ga(Cmcm)]

-1.07908

-1.07693

icsd-42679-[Sb(mP4)]

-1.07897

-1.08086

icsd-189786-[Si(oS16)]

-1.07895

-1.07937

icsd-246446-[Bi(III)]

-1.07892

-1.07886

icsd-648333-[Pa]

-1.07876

-1.07888

icsd-43216-[Sn(tI2)]

-1.07875

-1.07888

icsd-97742-[Sb2Te3]

-1.07741

-1.07713

icsd-653045-[Se(gamma)]

-1.07596

-1.07552

icsd-616526-[As]

-1.07592

-1.07564

icsd-168172-[I(Immm)]

-1.0759

-1.07668

icsd-157920-[IrV]

-1.07582

-1.07554

icsd-104296-[Hg(LT)]

-1.07579

-1.07713

icsd-52914-[ccp-Cu]

-1.07569

-1.07597

icsd-52412-[Sc]

-1.07567

-1.07595

icsd-639810-[In]

-1.07566

-1.07691

icsd-194468-[I2]

-1.07564

-1.07533

icsd-57192-[Cs(tP8)]

-1.07563

-1.07684

icsd-642937-[Mn(cP20)]

-1.06964

-1.07156

icsd-30606-[Se(beta)]

-1.06585

-1.06413

icsd-109012-[Li(cI16)]

-1.065

-1.0556

icsd-76041-[U(beta)]

-1.06495

-1.06844

icsd-108326-[Cr3Si]

-1.0648

-1.06504

icsd-248474-[Pu(oF8)]

-1.06409

-1.06275

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

-1.06179

-1.06263

icsd-280872-[Ta(tP30)]

-1.06164

-1.06256

icsd-165725-[Co(tP28)]

-1.05613

-1.058

icsd-653797-[Pu(mS34)]

-1.05588

-1.06008

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

-1.0544

-1.05371

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

-1.05333

-1.05222

icsd-27249-[CO]

-1.05161

-1.05159

icsd-26482-[N2(cP8)]

-1.05161

-1.05159

icsd-15535-[O2(hR2)]

-1.03568

-1.03743

icsd-24892-[N2]

-1.03566

-1.03699

icsd-31829-[Graphite(3R)]

-1.03564

-1.03736

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

-1.03564

-1.0369

icsd-165132-[B28]

-1.03474

-1.03431

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

-1.0332

-1.04046

icsd-2091-[Se3S5]

-1.02919

-1.03035

icsd-56897-[SmNiSb]

-1.01687

-1.0176

icsd-76156-[bcc-W]

-1.01535

-1.0159

icsd-656457-[Po(hR1)]

-1.01416

-1.01524

icsd-187431-[CaHg2]

-1.01409

-1.01575

icsd-644520-[N2(epsilon)]

-1.01299

-1.01508

icsd-189460-[MnP]

-1.00993

-1.01104

icsd-43251-[S8(Fddd)]

-0.99951

-1.00031

icsd-26463-[S12]

-0.9994

-1.00618

icsd-109018-[Cs(HP)]

-0.99313

-0.99371

icsd-28540-[H2]

-0.98984

-0.98962

icsd-182732-[BN(P1)]

-0.98983

-0.98938

icsd-188336-[(Ca8)xCa2]

-0.9898

-0.98935

icsd-609832-[P(black)]

-0.98977

-0.98935

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

-0.98697

-0.98703

icsd-56503-[GaSb]

-0.98688

-0.98658

icsd-162242-[Ca(III)]

-0.98666

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96593

-0.96345

icsd-162256-[Ga]

-0.95074

-0.95241

icsd-653719-[Bi]

-0.93661

-0.93737

icsd-236662-[Sn]

-0.91902

-0.91646

icsd-62747-[B(hR12)]

-0.91693

-0.91688

icsd-189436-[B(tP50)]

-0.91389

-0.91286

icsd-245956-[Ge]

-0.8867

-0.88452

icsd-43211-[Po(alpha)]

-0.87281

-0.87343

icsd-181082-[C(P1)]

-0.87281

-0.87343

icsd-88815-[Graphite(oS16)]

-0.87279

-0.87219

icsd-109027-[Sr(HP)]

-0.87267

-0.87026

icsd-185973-[C3N2]

-0.80891

-0.809

icsd-193439-[Graphite(2H)]

-0.78251

-0.78183

icsd-37090-[S6]

-0.78123

-0.7859

icsd-88820-[Si(HP)]

-0.71936

-0.72175

icsd-173517-[Ge(HP)]

-0.67803

-0.67255

icsd-245950-[Ge(cF136)]

-0.64277

-0.64321

icsd-167204-[Ge(hP8)]

-0.63358

-0.63904

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

-0.63189

-0.63358

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

-0.62293

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.0384

3.4478

3.4478

2.6111

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.4008

5.2097

5.2097

2.5571

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.4668

2.5843

2.5843

3.02

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.0353

2.6398

2.6398

22.8733

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.4283

2.6413

2.6413

10.1669

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.1668

5.8203

5.8203

5.8203

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1589

2.6284

2.6284

2.6284

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7238

3.9305

3.9305

3.9305

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7271

3.1321

3.1321

3.1321

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.6335

2.6356

2.6356

5.0923

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

63.5

64.0

46.1

0.0

0.0

0.0

64.0

63.5

46.1

0.0

0.0

0.0

46.1

46.1

183.0

0.0

0.0

0.0

0.0

0.0

0.0

47.6

0.0

0.0

0.0

0.0

0.0

0.0

47.6

0.0

0.0

0.0

0.0

0.0

0.0

3.8
Elastic constants [Sn]

1

2

3

4

5

6

72.3

45.2

38.8

0.0

0.0

0.0

45.2

72.3

38.8

0.0

0.0

0.0

38.8

38.8

114.2

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

145.8

17.8

58.4

0.0

0.0

0.0

17.8

31.7

17.6

0.0

0.0

0.0

58.4

17.6

144.7

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

44.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

148.4

54.0

53.4

0.0

0.0

0.0

54.0

148.4

53.4

1.5

0.0

0.0

53.4

53.4

58.2

0.0

0.0

0.0

0.0

1.5

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

47.3
Elastic constants [La]

1

2

3

4

5

6

142.6

53.8

53.9

0.0

0.0

0.0

53.8

142.6

53.9

0.0

0.0

0.0

53.9

53.9

59.8

0.0

0.0

0.0

0.0

0.0

0.0

17.0

0.0

0.0

0.0

0.0

0.0

0.0

17.0

0.0

0.0

0.0

0.0

0.0

0.0

44.5
Elastic constants [diamond]

1

2

3

4

5

6

17.1

32.1

32.1

0.0

0.0

0.0

32.1

17.1

32.1

0.0

0.0

0.0

32.1

32.1

17.1

0.0

0.0

0.0

0.0

0.0

0.0

22.9

0.0

0.0

0.0

0.0

0.0

0.0

22.9

0.0

0.0

0.0

0.0

0.0

0.0

22.9
Elastic constants [sc]

1

2

3

4

5

6

88.2

29.7

29.7

0.0

0.0

0.0

29.7

88.2

29.7

0.0

0.0

0.0

29.7

29.7

88.2

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 [fcc]

1

2

3

4

5

6

104.7

53.4

53.4

0.0

0.0

0.0

53.4

104.7

53.4

0.0

0.0

0.0

53.4

53.4

104.7

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 [bcc]

1

2

3

4

5

6

38.7

78.5

78.5

0.0

0.0

0.0

78.5

38.7

78.5

0.0

0.0

0.0

78.5

78.5

38.7

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

6.5
Elastic constants [hcp]

1

2

3

4

5

6

160.8

54.5

52.4

0.0

0.0

0.0

54.5

160.8

52.4

0.0

0.0

0.0

52.4

52.4

56.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

53.3