polymlp-00166 (Zn-2024-06-05)

Energy distribution

../../../../_images/distribution2831.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred656.png

Equation of state

../../../../_images/polymlp_eos656.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep656.png

Phonon density of states

../../../../_images/polymlp_phonon_dos656.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.09825

-1.10019

icsd-31692-[Pu(mP16)]

-1.0982

-1.09826

icsd-652876-[hcp-Mg]

-1.09819

-1.09853

icsd-653381-[U]

-1.09809

-1.09848

icsd-105489-[FeB]

-1.09793

-1.09581

icsd-652633-[Sm]

-1.0924

-1.09287

icsd-52916-[La]

-1.09033

-1.09094

icsd-31170-[C(P63mc)]

-1.09028

-1.09093

icsd-161381-[K(HP)]

-1.09026

-1.09081

icsd-246446-[Bi(III)]

-1.07951

-1.07886

icsd-648333-[Pa]

-1.07942

-1.07888

icsd-42679-[Sb(mP4)]

-1.07942

-1.08086

icsd-43216-[Sn(tI2)]

-1.07941

-1.07888

icsd-52501-[Te(mP4)]

-1.07922

-1.07924

icsd-189786-[Si(oS16)]

-1.07921

-1.07937

icsd-108682-[Pr(hP6)]

-1.07892

-1.07733

icsd-248500-[O2(mS4)]

-1.07858

-1.0792

icsd-97742-[Sb2Te3]

-1.07733

-1.07713

icsd-616526-[As]

-1.07645

-1.07564

icsd-653045-[Se(gamma)]

-1.07637

-1.07552

icsd-168172-[I(Immm)]

-1.07608

-1.07668

icsd-104296-[Hg(LT)]

-1.07602

-1.07713

icsd-157920-[IrV]

-1.07599

-1.07554

icsd-52914-[ccp-Cu]

-1.07594

-1.07597

icsd-52412-[Sc]

-1.07593

-1.07595

icsd-639810-[In]

-1.07591

-1.07691

icsd-57192-[Cs(tP8)]

-1.07588

-1.07684

icsd-194468-[I2]

-1.07587

-1.07533

icsd-43539-[Ga(Cmcm)]

-1.07558

-1.07693

icsd-642937-[Mn(cP20)]

-1.07115

-1.07156

icsd-76041-[U(beta)]

-1.06772

-1.06844

icsd-108326-[Cr3Si]

-1.06557

-1.06504

icsd-30606-[Se(beta)]

-1.06494

-1.06413

icsd-248474-[Pu(oF8)]

-1.06261

-1.06275

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

-1.06216

-1.06263

icsd-280872-[Ta(tP30)]

-1.06208

-1.06256

icsd-653797-[Pu(mS34)]

-1.05953

-1.06008

icsd-109012-[Li(cI16)]

-1.05773

-1.0556

icsd-165725-[Co(tP28)]

-1.05721

-1.058

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

-1.05462

-1.05222

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

-1.05355

-1.05371

icsd-26482-[N2(cP8)]

-1.05201

-1.05159

icsd-27249-[CO]

-1.05201

-1.05159

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

-1.03886

-1.04046

icsd-15535-[O2(hR2)]

-1.03644

-1.03743

icsd-31829-[Graphite(3R)]

-1.03643

-1.03736

icsd-24892-[N2]

-1.03566

-1.03699

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

-1.03564

-1.0369

icsd-165132-[B28]

-1.03485

-1.03431

icsd-2091-[Se3S5]

-1.03048

-1.03035

icsd-56897-[SmNiSb]

-1.01721

-1.0176

icsd-187431-[CaHg2]

-1.01494

-1.01575

icsd-76156-[bcc-W]

-1.01438

-1.0159

icsd-656457-[Po(hR1)]

-1.01436

-1.01524

icsd-644520-[N2(epsilon)]

-1.01415

-1.01508

icsd-189460-[MnP]

-1.00996

-1.01104

icsd-26463-[S12]

-1.0053

-1.00618

icsd-43251-[S8(Fddd)]

-0.99969

-1.00031

icsd-109018-[Cs(HP)]

-0.99307

-0.99371

icsd-28540-[H2]

-0.9895

-0.98962

icsd-182732-[BN(P1)]

-0.98949

-0.98938

icsd-609832-[P(black)]

-0.98946

-0.98935

icsd-188336-[(Ca8)xCa2]

-0.98946

-0.98935

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

-0.98683

-0.98703

icsd-56503-[GaSb]

-0.9868

-0.98658

icsd-162242-[Ca(III)]

-0.98659

-0.98716

icsd-182587-[Nickeline-NiAs]

-0.96553

-0.96345

icsd-162256-[Ga]

-0.95173

-0.95241

icsd-653719-[Bi]

-0.93794

-0.93737

icsd-236662-[Sn]

-0.91794

-0.91646

icsd-62747-[B(hR12)]

-0.91665

-0.91688

icsd-189436-[B(tP50)]

-0.91223

-0.91286

icsd-245956-[Ge]

-0.88452

-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)]

-0.87267

-0.87026

icsd-185973-[C3N2]

-0.80857

-0.809

icsd-37090-[S6]

-0.78496

-0.7859

icsd-193439-[Graphite(2H)]

-0.78197

-0.78183

icsd-88820-[Si(HP)]

-0.72101

-0.72175

icsd-173517-[Ge(HP)]

-0.67404

-0.67255

icsd-245950-[Ge(cF136)]

-0.64297

-0.64321

icsd-167204-[Ge(hP8)]

-0.63803

-0.63904

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

-0.6317

-0.63358

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

-0.62377

-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.0032

3.4422

3.4422

2.6166

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3877

5.2096

5.2096

2.5567

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.4169

2.583

2.583

3.0143

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.094

2.6403

2.6403

22.8745

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.4945

2.6362

2.6362

10.2176

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

197.1296

5.8199

5.8199

5.8199

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.1733

2.6291

2.6291

2.6291

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

60.7426

3.931

3.931

3.931

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7681

3.1335

3.1335

3.1335

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.5995

2.6408

2.6408

5.0667

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

64.1

64.4

50.5

0.0

0.0

0.0

64.4

64.1

50.5

0.0

0.0

0.0

50.5

50.5

193.8

0.0

0.0

0.0

0.0

0.0

0.0

49.6

0.0

0.0

0.0

0.0

0.0

0.0

49.6

0.0

0.0

0.0

0.0

0.0

0.0

2.1
Elastic constants [Sn]

1

2

3

4

5

6

68.7

44.5

38.6

0.0

0.0

0.0

44.5

68.7

38.6

0.0

0.0

0.0

38.6

38.6

102.1

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

136.9

27.4

57.2

0.0

0.0

0.0

27.4

36.8

27.4

0.0

0.0

0.0

57.2

27.4

136.9

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

40.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

156.0

49.6

50.8

0.0

0.0

0.0

49.6

156.0

50.8

5.3

0.0

0.0

50.8

50.8

55.0

0.0

0.0

0.0

0.0

5.3

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

53.0
Elastic constants [La]

1

2

3

4

5

6

154.0

49.8

48.2

0.0

0.0

0.0

49.8

154.0

48.2

0.0

0.0

0.0

48.2

48.2

54.0

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

52.0
Elastic constants [diamond]

1

2

3

4

5

6

21.9

34.3

34.3

0.0

0.0

0.0

34.3

21.9

34.3

0.0

0.0

0.0

34.3

34.3

21.9

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0
Elastic constants [sc]

1

2

3

4

5

6

90.1

33.7

33.7

0.0

0.0

0.0

33.7

90.1

33.7

0.0

0.0

0.0

33.7

33.7

90.1

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 [fcc]

1

2

3

4

5

6

110.6

51.2

51.2

0.0

0.0

0.0

51.2

110.6

51.2

0.0

0.0

0.0

51.2

51.2

110.6

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

35.6

84.5

84.5

0.0

0.0

0.0

84.5

35.6

84.5

0.0

0.0

0.0

84.5

84.5

35.6

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8
Elastic constants [hcp]

1

2

3

4

5

6

169.0

49.3

50.7

0.0

0.0

0.0

49.3

168.9

50.7

0.0

0.0

0.0

50.7

50.7

49.2

0.0

0.0

0.0

0.0

0.0

0.0

29.3

0.0

0.0

0.0

0.0

0.0

0.0

29.4

0.0

0.0

0.0

0.0

0.0

0.0

59.4