polymlp-00064 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2418.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred243.png

Equation of state

../../../../_images/polymlp_eos243.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep243.png

Phonon density of states

../../../../_images/polymlp_phonon_dos243.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.62803

-2.62771

icsd-105489-[FeB]

-2.62795

-2.62805

icsd-639810-[In]

-2.62778

-2.62619

icsd-168172-[I(Immm)]

-2.62762

-2.62951

icsd-57192-[Cs(tP8)]

-2.62758

-2.62708

icsd-248500-[O2(mS4)]

-2.62752

-2.62677

icsd-52914-[ccp-Cu]

-2.62719

-2.63

icsd-157920-[IrV]

-2.62713

-2.62911

icsd-42679-[Sb(mP4)]

-2.62702

-2.62534

icsd-653045-[Se(gamma)]

-2.62692

-2.62727

icsd-108682-[Pr(hP6)]

-2.62661

-2.62607

icsd-248474-[Pu(oF8)]

-2.62379

-2.62583

icsd-43539-[Ga(Cmcm)]

-2.62311

-2.62329

icsd-189786-[Si(oS16)]

-2.62294

-2.62405

icsd-161381-[K(HP)]

-2.62271

-2.62525

icsd-52916-[La]

-2.62268

-2.62529

icsd-652633-[Sm]

-2.62136

-2.62208

icsd-24892-[N2]

-2.62134

-2.62309

icsd-109012-[Li(cI16)]

-2.61978

-2.61914

icsd-104296-[Hg(LT)]

-2.61911

-2.61947

icsd-52501-[Te(mP4)]

-2.6184

-2.61966

icsd-30606-[Se(beta)]

-2.61804

-2.61814

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

-2.61788

-2.62023

icsd-652876-[hcp-Mg]

-2.61726

-2.62014

icsd-653381-[U]

-2.61726

-2.62006

icsd-648333-[Pa]

-2.61401

-2.61427

icsd-246446-[Bi(III)]

-2.614

-2.61417

icsd-52412-[Sc]

-2.61396

-2.61142

icsd-31692-[Pu(mP16)]

-2.6139

-2.61557

icsd-97742-[Sb2Te3]

-2.61388

-2.61265

icsd-653719-[Bi]

-2.6135

-2.61496

icsd-194468-[I2]

-2.61208

-2.61106

icsd-609832-[P(black)]

-2.61135

-2.61242

icsd-76156-[bcc-W]

-2.61011

-2.60855

icsd-43216-[Sn(tI2)]

-2.6101

-2.60855

icsd-656457-[Po(hR1)]

-2.6101

-2.61034

icsd-31829-[Graphite(3R)]

-2.61008

-2.61049

icsd-109018-[Cs(HP)]

-2.60867

-2.60934

icsd-189460-[MnP]

-2.60654

-2.60865

icsd-653797-[Pu(mS34)]

-2.60647

-2.60579

icsd-56897-[SmNiSb]

-2.60607

-2.60521

icsd-187431-[CaHg2]

-2.60607

-2.60533

icsd-76041-[U(beta)]

-2.60583

-2.60709

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

-2.60495

-2.6066

icsd-280872-[Ta(tP30)]

-2.60493

-2.60658

icsd-642937-[Mn(cP20)]

-2.60327

-2.60647

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

-2.60305

-2.59925

icsd-62747-[B(hR12)]

-2.60215

-2.60885

icsd-27249-[CO]

-2.60055

-2.59861

icsd-26482-[N2(cP8)]

-2.60044

-2.59849

icsd-37090-[S6]

-2.59625

-2.60351

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

-2.59585

-2.59607

icsd-162242-[Ca(III)]

-2.59566

-2.59652

icsd-28540-[H2]

-2.59502

-2.59815

icsd-108326-[Cr3Si]

-2.59414

-2.59232

icsd-2091-[Se3S5]

-2.59266

-2.5952

icsd-165725-[Co(tP28)]

-2.59035

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58532

-2.58712

icsd-188336-[(Ca8)xCa2]

-2.581

-2.58228

icsd-43251-[S8(Fddd)]

-2.58063

-2.58231

icsd-56503-[GaSb]

-2.58045

-2.58145

icsd-236662-[Sn]

-2.58038

-2.58146

icsd-162256-[Ga]

-2.57743

-2.57322

icsd-181082-[C(P1)]

-2.55455

-2.55452

icsd-109027-[Sr(HP)]

-2.55454

-2.55451

icsd-616526-[As]

-2.55454

-2.55377

icsd-43211-[Po(alpha)]

-2.55453

-2.55451

icsd-88815-[Graphite(oS16)]

-2.55401

-2.56143

icsd-644520-[N2(epsilon)]

-2.5414

-2.54998

icsd-165132-[B28]

-2.53795

-2.54383

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

-2.53607

-2.53809

icsd-189436-[B(tP50)]

-2.53496

-2.53872

icsd-31170-[C(P63mc)]

-2.4904

-2.48883

icsd-193439-[Graphite(2H)]

-2.48991

-2.48859

icsd-182732-[BN(P1)]

-2.4769

-2.47839

icsd-26463-[S12]

-2.46425

-2.47337

icsd-15535-[O2(hR2)]

-2.44744

-2.44891

icsd-245956-[Ge]

-2.42399

-2.42342

icsd-88820-[Si(HP)]

-2.42386

-2.42364

icsd-173517-[Ge(HP)]

-2.37723

-2.37662

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

-2.34415

-2.34482

icsd-167204-[Ge(hP8)]

-2.33961

-2.34123

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

-2.33529

-2.33299

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

-2.32112

-2.31998

icsd-245950-[Ge(cF136)]

-2.30377

-2.30421

icsd-185973-[C3N2]

-2.22221

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.6174

4.2287

4.2287

4.2287

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.3411

3.372

3.372

3.372

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.9841

2.9758

5.1543

4.9538

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.172

2.7222

2.7222

2.7222

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.42

5.8908

5.8908

5.8908

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4602

2.8677

2.8677

2.7323

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.0538

2.8176

8.3875

3.2605

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8815

2.8974

2.8974

4.5123

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.0863

5.3235

5.3235

2.7906

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2113

3.5523

3.5523

3.0281

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

42.5

48.0

48.0

0.0

0.0

0.0

48.0

42.5

48.0

0.0

0.0

0.0

48.0

48.0

42.5

0.0

0.0

0.0

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

0.0

0.0

9.6
Elastic constants [bcc]

1

2

3

4

5

6

46.4

57.9

57.9

0.0

0.0

0.0

57.9

46.4

57.9

0.0

0.0

0.0

57.9

57.9

46.4

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

7.9
Elastic constants [hcp]

1

2

3

4

5

6

61.1

52.6

46.1

0.0

0.0

0.0

52.6

61.3

46.1

0.0

0.0

0.0

46.1

46.1

62.9

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

5.1
Elastic constants [sc]

1

2

3

4

5

6

99.7

21.5

21.5

0.0

0.0

0.0

21.5

99.7

21.5

0.0

0.0

0.0

21.5

21.5

99.7

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 [diamond]

1

2

3

4

5

6

31.6

31.7

31.7

0.0

0.0

0.0

31.7

31.6

31.7

0.0

0.0

0.0

31.7

31.7

31.6

0.0

0.0

0.0

0.0

0.0

0.0

32.7

0.0

0.0

0.0

0.0

0.0

0.0

32.7

0.0

0.0

0.0

0.0

0.0

0.0

32.7
Elastic constants [Ga]

1

2

3

4

5

6

115.5

32.5

32.5

0.0

0.0

0.0

32.5

83.4

64.4

0.0

0.0

0.0

32.5

64.4

83.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

88.2

37.7

37.4

0.0

0.0

0.0

37.7

73.8

64.7

0.0

0.0

0.0

37.4

64.7

72.1

0.0

0.0

0.0

0.0

0.0

0.0

25.4

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

11.1
Elastic constants [In]

1

2

3

4

5

6

72.4

37.1

46.4

0.0

0.0

0.0

37.1

72.4

46.4

0.0

0.0

0.0

46.4

46.4

51.3

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

2.3
Elastic constants [Sn]

1

2

3

4

5

6

82.7

17.5

36.8

0.0

0.0

0.0

17.5

82.7

36.8

0.0

0.0

0.0

36.8

36.8

86.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

42.2

61.4

46.4

0.0

0.0

0.0

61.4

42.2

46.4

0.0

0.0

0.0

46.4

46.4

56.5

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

13.6