polymlp-00137 (Ge-2024-06-05)

Energy distribution

../../../../_images/distribution2432.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred257.png

Equation of state

../../../../_images/polymlp_eos257.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep257.png

Phonon density of states

../../../../_images/polymlp_phonon_dos257.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)]

-3.72165

-3.7215

icsd-167204-[Ge(hP8)]

-3.71277

-3.71303

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

-3.70349

-3.70369

icsd-245950-[Ge(cF136)]

-3.69554

-3.69567

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

-3.63823

-3.63795

icsd-165132-[B28]

-3.61085

-3.61113

icsd-88820-[Si(HP)]

-3.58324

-3.58433

icsd-245956-[Ge]

-3.57875

-3.57956

icsd-173517-[Ge(HP)]

-3.5767

-3.58241

icsd-182732-[BN(P1)]

-3.5069

-3.50883

icsd-56503-[GaSb]

-3.50531

-3.50711

icsd-236662-[Sn]

-3.50531

-3.50711

icsd-653719-[Bi]

-3.50515

-3.50565

icsd-109012-[Li(cI16)]

-3.50049

-3.50066

icsd-189786-[Si(oS16)]

-3.49821

-3.50047

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

-3.49259

-3.49196

icsd-97742-[Sb2Te3]

-3.49249

-3.49261

icsd-162256-[Ga]

-3.49231

-3.49396

icsd-52501-[Te(mP4)]

-3.49218

-3.49352

icsd-653381-[U]

-3.49217

-3.49344

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)]

-3.48932

-3.49027

icsd-653045-[Se(gamma)]

-3.48929

-3.48962

icsd-616526-[As]

-3.48928

-3.48961

icsd-644520-[N2(epsilon)]

-3.48892

-3.48896

icsd-42679-[Sb(mP4)]

-3.48889

-3.49002

icsd-57192-[Cs(tP8)]

-3.48887

-3.49278

icsd-26482-[N2(cP8)]

-3.48884

-3.49263

icsd-27249-[CO]

-3.48876

-3.49255

icsd-52412-[Sc]

-3.48858

-3.49237

icsd-31692-[Pu(mP16)]

-3.48785

-3.4914

icsd-182587-[Nickeline-NiAs]

-3.46936

-3.46989

icsd-31170-[C(P63mc)]

-3.46933

-3.4699

icsd-189460-[MnP]

-3.46923

-3.46955

icsd-43251-[S8(Fddd)]

-3.46622

-3.46655

icsd-30606-[Se(beta)]

-3.46196

-3.46384

icsd-109018-[Cs(HP)]

-3.43643

-3.43745

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

-3.43253

-3.43327

icsd-653797-[Pu(mS34)]

-3.42937

-3.43003

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

-3.42118

-3.41987

icsd-236858-[O8]

-3.42089

-3.42114

icsd-648333-[Pa]

-3.4184

-3.41686

icsd-246446-[Bi(III)]

-3.4184

-3.41686

icsd-194468-[I2]

-3.41408

-3.41442

icsd-189436-[B(tP50)]

-3.414

-3.41433

icsd-56897-[SmNiSb]

-3.41396

-3.41304

icsd-187431-[CaHg2]

-3.41389

-3.41302

icsd-24892-[N2]

-3.41271

-3.41822

icsd-652876-[hcp-Mg]

-3.41167

-3.41203

icsd-248500-[O2(mS4)]

-3.41133

-3.41279

icsd-639810-[In]

-3.41099

-3.41248

icsd-168172-[I(Immm)]

-3.41097

-3.41246

icsd-52914-[ccp-Cu]

-3.41042

-3.41107

icsd-104296-[Hg(LT)]

-3.41041

-3.41006

icsd-157920-[IrV]

-3.41037

-3.41222

icsd-108682-[Pr(hP6)]

-3.41036

-3.41049

icsd-15535-[O2(hR2)]

-3.40961

-3.4144

icsd-652633-[Sm]

-3.40709

-3.41076

icsd-52916-[La]

-3.40551

-3.40631

icsd-161381-[K(HP)]

-3.40533

-3.40636

icsd-76156-[bcc-W]

-3.40289

-3.39819

icsd-43216-[Sn(tI2)]

-3.40288

-3.3982

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

-3.39847

-3.3996

icsd-280872-[Ta(tP30)]

-3.39846

-3.39954

icsd-76041-[U(beta)]

-3.39647

-3.3979

icsd-609832-[P(black)]

-3.39286

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39068

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38831

-3.3885

icsd-2091-[Se3S5]

-3.3869

-3.38706

icsd-165725-[Co(tP28)]

-3.3836

-3.38407

icsd-642937-[Mn(cP20)]

-3.38083

-3.37927

icsd-37090-[S6]

-3.3782

-3.37884

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

-3.37519

-3.37646

icsd-656457-[Po(hR1)]

-3.37134

-3.37108

icsd-105489-[FeB]

-3.36016

-3.36059

icsd-62747-[B(hR12)]

-3.3587

-3.35866

icsd-108326-[Cr3Si]

-3.35868

-3.35974

icsd-26463-[S12]

-3.34892

-3.34975

icsd-185973-[C3N2]

-3.34055

-3.34024

icsd-193439-[Graphite(2H)]

-3.29607

-3.29801

icsd-88815-[Graphite(oS16)]

-3.28062

-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

78.4431

4.2807

4.2807

4.2807

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.7013

3.3825

3.3825

3.3825

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4768

2.8874

2.8874

2.6976

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0632

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

193.3908

5.7829

5.7829

5.7829

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4768

2.8874

2.8874

2.6976

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2305

2.9207

2.9207

4.5988

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7385

5.2074

5.2074

2.8668

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8938

3.5997

3.5997

3.0015

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.8189

7.0818

7.0818

4.084

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

55.8

62.5

62.5

0.0

0.0

0.0

62.5

55.8

62.5

0.0

0.0

0.0

62.5

62.5

55.8

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7
Elastic constants [bcc]

1

2

3

4

5

6

47.2

76.7

76.7

0.0

0.0

0.0

76.7

47.2

76.7

0.0

0.0

0.0

76.7

76.7

47.2

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1
Elastic constants [hcp]

1

2

3

4

5

6

105.1

79.1

10.9

0.0

0.0

0.0

79.1

105.1

10.9

0.0

0.0

0.0

10.9

10.9

172.3

0.0

0.0

0.0

0.0

0.0

0.0

40.7

0.0

0.0

0.0

0.0

0.0

0.0

41.1

0.0

0.0

0.0

0.0

0.0

0.0

16.2
Elastic constants [sc]

1

2

3

4

5

6

145.8

26.5

26.5

0.0

0.0

0.0

26.5

145.8

26.5

0.0

0.0

0.0

26.5

26.5

145.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8
Elastic constants [diamond]

1

2

3

4

5

6

102.8

33.4

33.4

0.0

0.0

0.0

33.4

102.8

33.4

0.0

0.0

0.0

33.4

33.4

102.8

0.0

0.0

0.0

0.0

0.0

0.0

71.2

0.0

0.0

0.0

0.0

0.0

0.0

71.2

0.0

0.0

0.0

0.0

0.0

0.0

71.2
Elastic constants [Ga]

1

2

3

4

5

6

172.3

10.9

10.9

0.0

0.0

0.0

10.9

105.1

79.1

0.0

0.0

0.0

10.9

79.1

105.1

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

40.8

0.0

0.0

0.0

0.0

0.0

0.0

41.2
Elastic constants [In]

1

2

3

4

5

6

100.3

38.0

61.6

0.0

0.0

0.0

38.0

100.3

61.6

0.0

0.0

0.0

61.6

61.6

80.8

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

0.0
Elastic constants [Sn]

1

2

3

4

5

6

161.7

8.6

47.5

0.0

0.0

0.0

8.6

161.7

47.5

0.0

0.0

0.0

47.5

47.5

97.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1

0.0

0.0

0.0

0.0

0.0

0.0

41.9
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

72.0

55.4

55.9

0.0

0.0

0.0

55.4

72.0

55.9

0.0

0.0

0.0

55.9

55.9

102.9

0.0

0.0

0.0

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

29.2
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

146.1

2.7

17.1

0.0

0.0

0.0

2.7

146.1

17.1

0.0

0.0

0.0

17.1

17.1

129.4

0.0

0.0

0.0

0.0

0.0

0.0

47.9

0.0

0.0

0.0

0.0

0.0

0.0

47.9

0.0

0.0

0.0

0.0

0.0

0.0

26.4