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

Energy distribution

../../../../_images/distribution2434.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred259.png

Equation of state

../../../../_images/polymlp_eos259.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep259.png

Phonon density of states

../../../../_images/polymlp_phonon_dos259.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.7217

-3.72168

icsd-31829-[Graphite(3R)]

-3.72169

-3.7215

icsd-167204-[Ge(hP8)]

-3.71285

-3.71303

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

-3.70353

-3.70369

icsd-245950-[Ge(cF136)]

-3.69553

-3.69567

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

-3.63824

-3.63795

icsd-165132-[B28]

-3.61106

-3.61113

icsd-88820-[Si(HP)]

-3.58395

-3.58433

icsd-245956-[Ge]

-3.57924

-3.57956

icsd-173517-[Ge(HP)]

-3.57914

-3.58241

icsd-182732-[BN(P1)]

-3.50695

-3.50883

icsd-56503-[GaSb]

-3.50551

-3.50711

icsd-236662-[Sn]

-3.50551

-3.50711

icsd-653719-[Bi]

-3.50534

-3.50565

icsd-109012-[Li(cI16)]

-3.50044

-3.50066

icsd-189786-[Si(oS16)]

-3.49829

-3.50047

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

-3.49259

-3.49196

icsd-97742-[Sb2Te3]

-3.4925

-3.49261

icsd-162256-[Ga]

-3.49228

-3.49396

icsd-653381-[U]

-3.49221

-3.49344

icsd-52501-[Te(mP4)]

-3.49214

-3.49352

icsd-43211-[Po(alpha)]

-3.48933

-3.49268

icsd-181082-[C(P1)]

-3.48933

-3.49268

icsd-109027-[Sr(HP)]

-3.48933

-3.49268

icsd-162242-[Ca(III)]

-3.48933

-3.49027

icsd-653045-[Se(gamma)]

-3.4893

-3.48962

icsd-616526-[As]

-3.48928

-3.48961

icsd-31692-[Pu(mP16)]

-3.48923

-3.4914

icsd-57192-[Cs(tP8)]

-3.489

-3.49278

icsd-42679-[Sb(mP4)]

-3.48896

-3.49002

icsd-644520-[N2(epsilon)]

-3.48894

-3.48896

icsd-26482-[N2(cP8)]

-3.4888

-3.49263

icsd-27249-[CO]

-3.4887

-3.49255

icsd-52412-[Sc]

-3.48866

-3.49237

icsd-182587-[Nickeline-NiAs]

-3.46935

-3.46989

icsd-31170-[C(P63mc)]

-3.46933

-3.4699

icsd-189460-[MnP]

-3.46918

-3.46955

icsd-43251-[S8(Fddd)]

-3.46621

-3.46655

icsd-30606-[Se(beta)]

-3.46305

-3.46384

icsd-109018-[Cs(HP)]

-3.4363

-3.43745

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

-3.43327

-3.43327

icsd-653797-[Pu(mS34)]

-3.42968

-3.43003

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

-3.42127

-3.41987

icsd-236858-[O8]

-3.42035

-3.42114

icsd-648333-[Pa]

-3.41842

-3.41686

icsd-246446-[Bi(III)]

-3.41842

-3.41686

icsd-189436-[B(tP50)]

-3.41413

-3.41433

icsd-194468-[I2]

-3.4141

-3.41442

icsd-56897-[SmNiSb]

-3.4139

-3.41304

icsd-187431-[CaHg2]

-3.41382

-3.41302

icsd-652876-[hcp-Mg]

-3.41162

-3.41203

icsd-248500-[O2(mS4)]

-3.4115

-3.41279

icsd-24892-[N2]

-3.41141

-3.41822

icsd-639810-[In]

-3.41097

-3.41248

icsd-168172-[I(Immm)]

-3.41096

-3.41246

icsd-52914-[ccp-Cu]

-3.41048

-3.41107

icsd-104296-[Hg(LT)]

-3.41048

-3.41006

icsd-108682-[Pr(hP6)]

-3.41041

-3.41049

icsd-157920-[IrV]

-3.41036

-3.41222

icsd-15535-[O2(hR2)]

-3.40966

-3.4144

icsd-652633-[Sm]

-3.407

-3.41076

icsd-52916-[La]

-3.4056

-3.40631

icsd-161381-[K(HP)]

-3.40542

-3.40636

icsd-76156-[bcc-W]

-3.40284

-3.39819

icsd-43216-[Sn(tI2)]

-3.40283

-3.3982

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

-3.39856

-3.3996

icsd-280872-[Ta(tP30)]

-3.39856

-3.39954

icsd-76041-[U(beta)]

-3.39649

-3.3979

icsd-609832-[P(black)]

-3.39286

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39035

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38841

-3.3885

icsd-2091-[Se3S5]

-3.38683

-3.38706

icsd-165725-[Co(tP28)]

-3.38391

-3.38407

icsd-642937-[Mn(cP20)]

-3.3803

-3.37927

icsd-37090-[S6]

-3.37785

-3.37884

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

-3.37516

-3.37646

icsd-656457-[Po(hR1)]

-3.37155

-3.37108

icsd-105489-[FeB]

-3.36027

-3.36059

icsd-62747-[B(hR12)]

-3.35886

-3.35866

icsd-108326-[Cr3Si]

-3.35873

-3.35974

icsd-26463-[S12]

-3.34909

-3.34975

icsd-185973-[C3N2]

-3.34066

-3.34024

icsd-193439-[Graphite(2H)]

-3.29601

-3.29801

icsd-88815-[Graphite(oS16)]

-3.28083

-3.28265

icsd-28540-[H2]

-3.03039

-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.4682

4.2812

4.2812

4.2812

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.7047

3.3826

3.3826

3.3826

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4779

2.8874

2.8874

2.6977

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0624

2.7172

2.7172

2.7172

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.3762

5.7827

5.7827

5.7827

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4779

2.8874

2.8874

2.6977

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2314

2.9208

2.9208

4.5987

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7495

5.2066

5.2066

2.8681

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8892

3.5988

3.5988

3.0028

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.8329

7.0818

7.0818

4.0842

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

57.0

62.2

62.2

0.0

0.0

0.0

62.2

57.0

62.2

0.0

0.0

0.0

62.2

62.2

57.0

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

16.3
Elastic constants [bcc]

1

2

3

4

5

6

44.1

75.7

75.7

0.0

0.0

0.0

75.7

44.1

75.7

0.0

0.0

0.0

75.7

75.7

44.1

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

16.7

0.0

0.0

0.0

0.0

0.0

0.0

16.7
Elastic constants [hcp]

1

2

3

4

5

6

103.7

81.2

10.0

0.0

0.0

0.0

81.2

103.7

10.0

0.0

0.0

0.0

10.0

10.0

165.9

0.0

0.0

0.0

0.0

0.0

0.0

42.1

0.0

0.0

0.0

0.0

0.0

0.0

42.5

0.0

0.0

0.0

0.0

0.0

0.0

14.1
Elastic constants [sc]

1

2

3

4

5

6

146.6

25.9

25.9

0.0

0.0

0.0

25.9

146.6

25.9

0.0

0.0

0.0

25.9

25.9

146.6

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

11.5
Elastic constants [diamond]

1

2

3

4

5

6

101.9

34.6

34.6

0.0

0.0

0.0

34.6

101.9

34.6

0.0

0.0

0.0

34.6

34.6

101.9

0.0

0.0

0.0

0.0

0.0

0.0

72.8

0.0

0.0

0.0

0.0

0.0

0.0

72.8

0.0

0.0

0.0

0.0

0.0

0.0

72.8
Elastic constants [Ga]

1

2

3

4

5

6

165.9

10.0

10.0

0.0

0.0

0.0

10.0

103.7

81.2

0.0

0.0

0.0

10.0

81.2

103.7

0.0

0.0

0.0

0.0

0.0

0.0

14.1

0.0

0.0

0.0

0.0

0.0

0.0

42.2

0.0

0.0

0.0

0.0

0.0

0.0

42.5
Elastic constants [In]

1

2

3

4

5

6

96.5

39.9

59.5

0.0

0.0

0.0

39.9

96.5

59.5

0.0

0.0

0.0

59.5

59.5

79.1

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn]

1

2

3

4

5

6

163.1

8.3

47.2

0.0

0.0

0.0

8.3

163.1

47.2

0.0

0.0

0.0

47.2

47.2

99.0

0.0

0.0

0.0

0.0

0.0

0.0

39.0

0.0

0.0

0.0

0.0

0.0

0.0

39.0

0.0

0.0

0.0

0.0

0.0

0.0

42.2
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

72.3

51.5

58.4

0.0

0.0

0.0

51.5

72.3

58.4

0.0

0.0

0.0

58.4

58.4

100.8

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

35.0
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

146.8

4.1

16.9

0.0

0.0

0.0

4.1

146.8

16.9

0.0

0.0

0.0

16.9

16.9

135.2

0.0

0.0

0.0

0.0

0.0

0.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

25.5