polymlp-00135 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2828.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred653.png

Equation of state

../../../../_images/polymlp_eos653.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep653.png

Phonon density of states

../../../../_images/polymlp_phonon_dos653.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.09794

-1.10019

icsd-652876-[hcp-Mg]

-1.09788

-1.09853

icsd-31692-[Pu(mP16)]

-1.09784

-1.09826

icsd-653381-[U]

-1.09779

-1.09848

icsd-105489-[FeB]

-1.0976

-1.09581

icsd-652633-[Sm]

-1.09229

-1.09287

icsd-52916-[La]

-1.08987

-1.09094

icsd-31170-[C(P63mc)]

-1.08981

-1.09093

icsd-161381-[K(HP)]

-1.0898

-1.09081

icsd-52501-[Te(mP4)]

-1.08027

-1.07924

icsd-189786-[Si(oS16)]

-1.07988

-1.07937

icsd-246446-[Bi(III)]

-1.07938

-1.07886

icsd-648333-[Pa]

-1.07926

-1.07888

icsd-43216-[Sn(tI2)]

-1.07925

-1.07888

icsd-42679-[Sb(mP4)]

-1.07921

-1.08086

icsd-108682-[Pr(hP6)]

-1.0791

-1.07733

icsd-248500-[O2(mS4)]

-1.07869

-1.0792

icsd-97742-[Sb2Te3]

-1.07743

-1.07713

icsd-616526-[As]

-1.07629

-1.07564

icsd-653045-[Se(gamma)]

-1.07629

-1.07552

icsd-168172-[I(Immm)]

-1.07611

-1.07668

icsd-157920-[IrV]

-1.07605

-1.07554

icsd-104296-[Hg(LT)]

-1.07604

-1.07713

icsd-52914-[ccp-Cu]

-1.07595

-1.07597

icsd-52412-[Sc]

-1.07594

-1.07595

icsd-639810-[In]

-1.07592

-1.07691

icsd-57192-[Cs(tP8)]

-1.07589

-1.07684

icsd-194468-[I2]

-1.07588

-1.07533

icsd-43539-[Ga(Cmcm)]

-1.07532

-1.07693

icsd-642937-[Mn(cP20)]

-1.07189

-1.07156

icsd-76041-[U(beta)]

-1.06546

-1.06844

icsd-108326-[Cr3Si]

-1.06515

-1.06504

icsd-30606-[Se(beta)]

-1.0639

-1.06413

icsd-248474-[Pu(oF8)]

-1.06268

-1.06275

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

-1.06106

-1.06263

icsd-280872-[Ta(tP30)]

-1.06095

-1.06256

icsd-109012-[Li(cI16)]

-1.06082

-1.0556

icsd-653797-[Pu(mS34)]

-1.05755

-1.06008

icsd-165725-[Co(tP28)]

-1.05712

-1.058

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

-1.05443

-1.05222

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

-1.05391

-1.05371

icsd-26482-[N2(cP8)]

-1.05177

-1.05159

icsd-27249-[CO]

-1.05177

-1.05159

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

-1.03814

-1.04046

icsd-15535-[O2(hR2)]

-1.03581

-1.03743

icsd-31829-[Graphite(3R)]

-1.03578

-1.03736

icsd-24892-[N2]

-1.03565

-1.03699

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

-1.03563

-1.0369

icsd-165132-[B28]

-1.03457

-1.03431

icsd-2091-[Se3S5]

-1.0304

-1.03035

icsd-56897-[SmNiSb]

-1.01711

-1.0176

icsd-187431-[CaHg2]

-1.0148

-1.01575

icsd-656457-[Po(hR1)]

-1.01464

-1.01524

icsd-644520-[N2(epsilon)]

-1.01444

-1.01508

icsd-76156-[bcc-W]

-1.01437

-1.0159

icsd-189460-[MnP]

-1.00989

-1.01104

icsd-26463-[S12]

-1.00429

-1.00618

icsd-43251-[S8(Fddd)]

-0.99968

-1.00031

icsd-109018-[Cs(HP)]

-0.99316

-0.99371

icsd-28540-[H2]

-0.98955

-0.98962

icsd-182732-[BN(P1)]

-0.98955

-0.98938

icsd-609832-[P(black)]

-0.98952

-0.98935

icsd-188336-[(Ca8)xCa2]

-0.98952

-0.98935

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

-0.98682

-0.98703

icsd-56503-[GaSb]

-0.98678

-0.98658

icsd-162242-[Ca(III)]

-0.98659

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96549

-0.96345

icsd-162256-[Ga]

-0.95155

-0.95241

icsd-653719-[Bi]

-0.93837

-0.93737

icsd-236662-[Sn]

-0.91894

-0.91646

icsd-62747-[B(hR12)]

-0.91663

-0.91688

icsd-189436-[B(tP50)]

-0.9123

-0.91286

icsd-245956-[Ge]

-0.88423

-0.88452

icsd-43211-[Po(alpha)]

-0.87283

-0.87343

icsd-181082-[C(P1)]

-0.87283

-0.87343

icsd-88815-[Graphite(oS16)]

-0.87282

-0.87219

icsd-109027-[Sr(HP)]

-0.87266

-0.87026

icsd-185973-[C3N2]

-0.80872

-0.809

icsd-37090-[S6]

-0.78381

-0.7859

icsd-193439-[Graphite(2H)]

-0.78192

-0.78183

icsd-88820-[Si(HP)]

-0.72084

-0.72175

icsd-173517-[Ge(HP)]

-0.67577

-0.67255

icsd-245950-[Ge(cF136)]

-0.64297

-0.64321

icsd-167204-[Ge(hP8)]

-0.63814

-0.63904

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

-0.63186

-0.63358

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

-0.62368

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.0131

3.4438

3.4438

2.6149

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3699

5.2078

5.2078

2.5578

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.4049

2.5835

2.5835

3.0111

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

137.8739

2.6413

2.6413

22.8208

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.5061

2.6368

2.6368

10.2151

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.1141

5.8198

5.8198

5.8198

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1703

2.629

2.629

2.629

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7277

3.9306

3.9306

3.9306

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7436

3.1327

3.1327

3.1327

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.566

2.6415

2.6415

5.0582

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

72.6

71.5

52.1

0.0

0.0

0.0

71.5

72.6

52.1

0.0

0.0

0.0

52.1

52.1

188.1

0.0

0.0

0.0

0.0

0.0

0.0

48.0

0.0

0.0

0.0

0.0

0.0

0.0

48.0

0.0

0.0

0.0

0.0

0.0

0.0

5.6
Elastic constants [Sn]

1

2

3

4

5

6

66.4

43.7

41.0

0.0

0.0

0.0

43.7

66.4

41.0

0.0

0.0

0.0

41.0

41.0

109.9

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
Elastic constants [Bi]

1

2

3

4

5

6

142.1

27.7

56.0

0.0

0.0

0.0

27.7

38.0

27.7

0.0

0.0

0.0

56.0

27.7

142.1

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

43.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

152.5

56.2

53.1

0.0

0.0

0.0

56.2

152.6

53.0

4.1

0.0

0.0

53.1

53.0

55.8

0.2

0.0

0.0

0.0

4.1

0.2

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

47.5
Elastic constants [La]

1

2

3

4

5

6

150.0

56.5

51.5

0.0

0.0

0.0

56.5

148.2

51.4

0.0

0.0

0.0

51.5

51.4

44.1

0.0

0.0

0.0

0.0

0.0

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

45.9
Elastic constants [diamond]

1

2

3

4

5

6

20.0

31.8

31.8

0.0

0.0

0.0

31.8

20.0

31.8

0.0

0.0

0.0

31.8

31.8

20.0

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.5
Elastic constants [sc]

1

2

3

4

5

6

90.6

33.1

33.1

0.0

0.0

0.0

33.1

90.6

33.1

0.0

0.0

0.0

33.1

33.1

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

105.2

53.5

53.5

0.0

0.0

0.0

53.5

105.2

53.5

0.0

0.0

0.0

53.5

53.5

105.2

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 [bcc]

1

2

3

4

5

6

35.1

81.8

81.8

0.0

0.0

0.0

81.8

35.1

81.8

0.0

0.0

0.0

81.8

81.8

35.1

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7
Elastic constants [hcp]

1

2

3

4

5

6

165.2

56.7

51.4

0.0

0.0

0.0

56.7

164.9

51.4

0.0

0.0

0.0

51.4

51.4

58.4

0.0

0.0

0.0

0.0

0.0

0.0

27.1

0.0

0.0

0.0

0.0

0.0

0.0

27.1

0.0

0.0

0.0

0.0

0.0

0.0

53.2