polymlp-00049 (Ge-2024-06-05)

Energy distribution

../../../../_images/distribution2427.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred252.png

Equation of state

../../../../_images/polymlp_eos252.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep252.png

Phonon density of states

../../../../_images/polymlp_phonon_dos252.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.72167

-3.72168

icsd-31829-[Graphite(3R)]

-3.72166

-3.7215

icsd-167204-[Ge(hP8)]

-3.71226

-3.71303

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

-3.70345

-3.70369

icsd-245950-[Ge(cF136)]

-3.69552

-3.69567

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

-3.63805

-3.63795

icsd-165132-[B28]

-3.6103

-3.61113

icsd-88820-[Si(HP)]

-3.58353

-3.58433

icsd-245956-[Ge]

-3.5783

-3.57956

icsd-173517-[Ge(HP)]

-3.57493

-3.58241

icsd-182732-[BN(P1)]

-3.50698

-3.50883

icsd-56503-[GaSb]

-3.50572

-3.50711

icsd-236662-[Sn]

-3.50572

-3.50711

icsd-653719-[Bi]

-3.50554

-3.50565

icsd-109012-[Li(cI16)]

-3.50054

-3.50066

icsd-189786-[Si(oS16)]

-3.49709

-3.50047

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

-3.49273

-3.49196

icsd-97742-[Sb2Te3]

-3.49263

-3.49261

icsd-162256-[Ga]

-3.49225

-3.49396

icsd-653381-[U]

-3.49217

-3.49344

icsd-52501-[Te(mP4)]

-3.49215

-3.49352

icsd-43211-[Po(alpha)]

-3.48929

-3.49268

icsd-181082-[C(P1)]

-3.48929

-3.49268

icsd-109027-[Sr(HP)]

-3.48928

-3.49268

icsd-162242-[Ca(III)]

-3.48928

-3.49027

icsd-653045-[Se(gamma)]

-3.48925

-3.48962

icsd-616526-[As]

-3.48923

-3.48961

icsd-26482-[N2(cP8)]

-3.48898

-3.49263

icsd-27249-[CO]

-3.48891

-3.49255

icsd-644520-[N2(epsilon)]

-3.48885

-3.48896

icsd-57192-[Cs(tP8)]

-3.48884

-3.49278

icsd-42679-[Sb(mP4)]

-3.48874

-3.49002

icsd-52412-[Sc]

-3.48843

-3.49237

icsd-31692-[Pu(mP16)]

-3.48681

-3.4914

icsd-182587-[Nickeline-NiAs]

-3.46937

-3.46989

icsd-31170-[C(P63mc)]

-3.46935

-3.4699

icsd-189460-[MnP]

-3.46915

-3.46955

icsd-43251-[S8(Fddd)]

-3.46604

-3.46655

icsd-30606-[Se(beta)]

-3.45977

-3.46384

icsd-109018-[Cs(HP)]

-3.43545

-3.43745

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

-3.4319

-3.43327

icsd-653797-[Pu(mS34)]

-3.42755

-3.43003

icsd-236858-[O8]

-3.42175

-3.42114

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

-3.42121

-3.41987

icsd-648333-[Pa]

-3.41851

-3.41686

icsd-246446-[Bi(III)]

-3.41851

-3.41686

icsd-189436-[B(tP50)]

-3.41415

-3.41433

icsd-56897-[SmNiSb]

-3.41403

-3.41304

icsd-187431-[CaHg2]

-3.41399

-3.41302

icsd-194468-[I2]

-3.41376

-3.41442

icsd-248500-[O2(mS4)]

-3.41103

-3.41279

icsd-639810-[In]

-3.41098

-3.41248

icsd-168172-[I(Immm)]

-3.41097

-3.41246

icsd-157920-[IrV]

-3.41032

-3.41222

icsd-52914-[ccp-Cu]

-3.41031

-3.41107

icsd-108682-[Pr(hP6)]

-3.41031

-3.41049

icsd-104296-[Hg(LT)]

-3.4103

-3.41006

icsd-15535-[O2(hR2)]

-3.4094

-3.4144

icsd-24892-[N2]

-3.40837

-3.41822

icsd-652876-[hcp-Mg]

-3.40823

-3.41203

icsd-652633-[Sm]

-3.40737

-3.41076

icsd-52916-[La]

-3.40545

-3.40631

icsd-161381-[K(HP)]

-3.40523

-3.40636

icsd-76156-[bcc-W]

-3.40296

-3.39819

icsd-43216-[Sn(tI2)]

-3.40295

-3.3982

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

-3.39823

-3.3996

icsd-280872-[Ta(tP30)]

-3.39817

-3.39954

icsd-76041-[U(beta)]

-3.39586

-3.3979

icsd-609832-[P(black)]

-3.3929

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39082

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38814

-3.3885

icsd-2091-[Se3S5]

-3.38635

-3.38706

icsd-165725-[Co(tP28)]

-3.38377

-3.38407

icsd-642937-[Mn(cP20)]

-3.38225

-3.37927

icsd-37090-[S6]

-3.37723

-3.37884

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

-3.37477

-3.37646

icsd-656457-[Po(hR1)]

-3.3714

-3.37108

icsd-105489-[FeB]

-3.36024

-3.36059

icsd-62747-[B(hR12)]

-3.35929

-3.35866

icsd-108326-[Cr3Si]

-3.35873

-3.35974

icsd-26463-[S12]

-3.3491

-3.34975

icsd-185973-[C3N2]

-3.3403

-3.34024

icsd-193439-[Graphite(2H)]

-3.29588

-3.29801

icsd-88815-[Graphite(oS16)]

-3.28031

-3.28265

icsd-28540-[H2]

-3.02994

-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.4613

4.2811

4.2811

4.2811

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.6956

3.3824

3.3824

3.3824

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4754

2.8877

2.8877

2.6968

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0628

2.7173

2.7173

2.7173

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.3966

5.783

5.783

5.783

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4754

2.8877

2.8877

2.6968

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2235

2.9241

2.9241

4.5875

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7326

5.2054

5.2054

2.8688

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8949

3.5981

3.5981

3.0044

90.0

90.0

90.0
Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.8481

7.0821

7.0821

4.0842

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

59.4

67.4

67.4

0.0

0.0

0.0

67.4

59.4

67.4

0.0

0.0

0.0

67.4

67.4

59.4

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6
Elastic constants [bcc]

1

2

3

4

5

6

50.8

74.8

74.8

0.0

0.0

0.0

74.8

50.8

74.8

0.0

0.0

0.0

74.8

74.8

50.8

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

0.0

0.0

0.0

0.0

0.0

14.4
Elastic constants [hcp]

1

2

3

4

5

6

109.7

76.2

12.9

0.0

0.0

0.0

76.2

109.7

12.9

0.0

0.0

0.0

12.9

12.9

185.3

0.0

0.0

0.0

0.0

0.0

0.0

36.3

0.0

0.0

0.0

0.0

0.0

0.0

36.2

0.0

0.0

0.0

0.0

0.0

0.0

16.7
Elastic constants [sc]

1

2

3

4

5

6

149.2

28.4

28.4

0.0

0.0

0.0

28.4

149.2

28.4

0.0

0.0

0.0

28.4

28.4

149.2

0.0

0.0

0.0

0.0

0.0

0.0

10.5

0.0

0.0

0.0

0.0

0.0

0.0

10.5

0.0

0.0

0.0

0.0

0.0

0.0

10.5
Elastic constants [diamond]

1

2

3

4

5

6

106.6

36.7

36.7

0.0

0.0

0.0

36.7

106.6

36.7

0.0

0.0

0.0

36.7

36.7

106.6

0.0

0.0

0.0

0.0

0.0

0.0

71.9

0.0

0.0

0.0

0.0

0.0

0.0

71.9

0.0

0.0

0.0

0.0

0.0

0.0

71.9
Elastic constants [Ga]

1

2

3

4

5

6

185.3

12.9

12.9

0.0

0.0

0.0

12.9

109.7

76.2

0.0

0.0

0.0

12.9

76.2

109.7

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

36.4

0.0

0.0

0.0

0.0

0.0

0.0

36.3
Elastic constants [In]

1

2

3

4

5

6

96.2

37.2

58.7

0.0

0.0

0.0

37.2

96.2

58.7

0.0

0.0

0.0

58.7

58.7

68.9

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn]

1

2

3

4

5

6

159.6

6.6

40.9

0.0

0.0

0.0

6.6

159.6

40.9

0.0

0.0

0.0

40.9

40.9

101.2

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

37.9
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

70.6

62.2

53.6

0.0

0.0

0.0

62.2

70.6

53.6

0.0

0.0

0.0

53.6

53.6

96.5

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

35.6
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

140.0

16.1

21.7

0.0

0.0

0.0

16.1

140.0

21.7

0.0

0.0

0.0

21.7

21.7

130.4

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

40.4

0.0

0.0

0.0

0.0

0.0

0.0

32.4