polymlp-00159 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2479.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred304.png

Equation of state

../../../../_images/polymlp_eos304.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep304.png

Phonon density of states

../../../../_images/polymlp_phonon_dos304.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.33186

-2.33156

icsd-52914-[ccp-Cu]

-2.33186

-2.33187

icsd-653045-[Se(gamma)]

-2.33177

-2.33234

icsd-194468-[I2]

-2.33174

-2.33315

icsd-248500-[O2(mS4)]

-2.33168

-2.33125

icsd-168172-[I(Immm)]

-2.33166

-2.33201

icsd-57192-[Cs(tP8)]

-2.33166

-2.33341

icsd-189786-[Si(oS16)]

-2.33162

-2.33339

icsd-639810-[In]

-2.33161

-2.33202

icsd-108682-[Pr(hP6)]

-2.33153

-2.33133

icsd-236858-[O8]

-2.33143

-2.33195

icsd-157920-[IrV]

-2.3314

-2.32804

icsd-652633-[Sm]

-2.32806

-2.32619

icsd-652876-[hcp-Mg]

-2.32594

-2.32631

icsd-31692-[Pu(mP16)]

-2.32592

-2.3275

icsd-30606-[Se(beta)]

-2.3257

-2.32601

icsd-653381-[U]

-2.32561

-2.32418

icsd-189460-[MnP]

-2.3253

-2.32479

icsd-248474-[Pu(oF8)]

-2.32366

-2.32383

icsd-52412-[Sc]

-2.32151

-2.32204

icsd-246446-[Bi(III)]

-2.32142

-2.32567

icsd-43216-[Sn(tI2)]

-2.32136

-2.32559

icsd-648333-[Pa]

-2.32135

-2.32556

icsd-105489-[FeB]

-2.32133

-2.32178

icsd-653719-[Bi]

-2.32132

-2.32189

icsd-76156-[bcc-W]

-2.32093

-2.31775

icsd-109012-[Li(cI16)]

-2.32091

-2.32374

icsd-644520-[N2(epsilon)]

-2.3207

-2.32332

icsd-97742-[Sb2Te3]

-2.32069

-2.32157

icsd-656457-[Po(hR1)]

-2.32068

-2.32321

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

-2.31881

-2.31782

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

-2.31775

-2.32051

icsd-42679-[Sb(mP4)]

-2.31375

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31311

-2.31445

icsd-15535-[O2(hR2)]

-2.31218

-2.31332

icsd-187431-[CaHg2]

-2.31169

-2.31177

icsd-56897-[SmNiSb]

-2.31169

-2.31177

icsd-24892-[N2]

-2.31169

-2.31412

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

-2.30885

-2.30944

icsd-280872-[Ta(tP30)]

-2.3088

-2.30941

icsd-76041-[U(beta)]

-2.30859

-2.30911

icsd-642937-[Mn(cP20)]

-2.30718

-2.30753

icsd-653797-[Pu(mS34)]

-2.30464

-2.30549

icsd-27249-[CO]

-2.30223

-2.30215

icsd-108326-[Cr3Si]

-2.29787

-2.29512

icsd-165132-[B28]

-2.29488

-2.29427

icsd-165725-[Co(tP28)]

-2.29186

-2.28969

icsd-609832-[P(black)]

-2.29017

-2.29076

icsd-109018-[Cs(HP)]

-2.28829

-2.28797

icsd-37090-[S6]

-2.28645

-2.29025

icsd-2091-[Se3S5]

-2.28277

-2.28222

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

-2.28005

-2.27752

icsd-162256-[Ga]

-2.27995

-2.28051

icsd-236662-[Sn]

-2.26391

-2.26693

icsd-56503-[GaSb]

-2.26391

-2.26692

icsd-188336-[(Ca8)xCa2]

-2.25945

-2.25937

icsd-43251-[S8(Fddd)]

-2.2558

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24435

-2.2436

icsd-26482-[N2(cP8)]

-2.23277

-2.22967

icsd-52501-[Te(mP4)]

-2.23236

-2.23088

icsd-616526-[As]

-2.2321

-2.23239

icsd-181082-[C(P1)]

-2.23208

-2.22898

icsd-109027-[Sr(HP)]

-2.23208

-2.22897

icsd-43211-[Po(alpha)]

-2.23208

-2.22896

icsd-182732-[BN(P1)]

-2.23207

-2.22897

icsd-162242-[Ca(III)]

-2.23204

-2.23042

icsd-28540-[H2]

-2.23189

-2.23052

icsd-189436-[B(tP50)]

-2.21063

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20419

-2.20836

icsd-26463-[S12]

-2.16897

-2.16984

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

-2.16266

-2.16247

icsd-31170-[C(P63mc)]

-2.14357

-2.14461

icsd-193439-[Graphite(2H)]

-2.14329

-2.14432

icsd-245956-[Ge]

-2.07713

-2.07672

icsd-88820-[Si(HP)]

-2.07672

-2.07796

icsd-173517-[Ge(HP)]

-2.03027

-2.0319

icsd-185973-[C3N2]

-1.9942

-1.99503

icsd-31829-[Graphite(3R)]

-1.98867

-1.98957

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

-1.98863

-1.98736

icsd-167204-[Ge(hP8)]

-1.98573

-1.98813

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

-1.98163

-1.98248

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

-1.96917

-1.9683

icsd-245950-[Ge(cF136)]

-1.94807

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1132

4.7931

4.7931

4.7931

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5766

3.8162

3.8162

3.8162

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.9631

3.3858

5.8643

5.5886

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.491

3.0896

3.0896

3.0896

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

303.5186

6.7204

6.7204

6.7204

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4983

3.2597

3.2597

3.0969

90.0

90.0

120.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.0529

3.161

10.6807

3.319

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1132

4.7931

4.7931

4.7931

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.0838

6.0264

6.0264

3.1688

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5964

3.9616

3.9616

3.5424

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

37.2

35.9

35.9

0.0

0.0

0.0

35.9

37.2

35.9

0.0

0.0

0.0

35.9

35.9

37.2

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6
Elastic constants [bcc]

1

2

3

4

5

6

33.2

35.6

35.6

0.0

0.0

0.0

35.6

33.2

35.6

0.0

0.0

0.0

35.6

35.6

33.2

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0
Elastic constants [hcp]

1

2

3

4

5

6

43.6

33.1

30.6

0.0

0.0

0.0

33.1

43.6

30.6

0.0

0.0

0.0

30.6

30.6

47.0

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

1.8

0.0

0.0

0.0

0.0

0.0

0.0

5.2
Elastic constants [sc]

1

2

3

4

5

6

68.2

12.0

12.0

0.0

0.0

0.0

12.0

68.2

12.0

0.0

0.0

0.0

12.0

12.0

68.2

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 [diamond]

1

2

3

4

5

6

14.6

23.4

23.4

0.0

0.0

0.0

23.4

14.6

23.4

0.0

0.0

0.0

23.4

23.4

14.6

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1
Elastic constants [Ga]

1

2

3

4

5

6

66.1

11.6

11.6

0.0

0.0

0.0

11.6

52.6

38.4

0.0

0.0

0.0

11.6

38.4

52.6

0.0

0.0

0.0

0.0

0.0

0.0

7.1

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

62.5

21.7

17.3

0.0

0.0

0.0

21.7

43.9

33.8

0.0

0.0

0.0

17.3

33.8

49.0

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

4.4
Elastic constants [In]

1

2

3

4

5

6

45.2

27.9

35.9

0.0

0.0

0.0

27.9

45.2

35.9

0.0

0.0

0.0

35.9

35.9

37.2

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

0.6
Elastic constants [Sn]

1

2

3

4

5

6

60.1

13.2

19.7

0.0

0.0

0.0

13.2

60.1

19.7

0.0

0.0

0.0

19.7

19.7

47.7

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 [Sn(tI2)]

1

2

3

4

5

6

32.3

39.0

35.6

0.0

0.0

0.0

39.0

32.3

35.6

0.0

0.0

0.0

35.6

35.6

40.3

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

12.6