polymlp-00165 (Ge-2024-06-05)

Energy distribution

../../../../_images/distribution2433.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred258.png

Equation of state

../../../../_images/polymlp_eos258.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep258.png

Phonon density of states

../../../../_images/polymlp_phonon_dos258.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)]

-3.71298

-3.71303

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

-3.70341

-3.70369

icsd-245950-[Ge(cF136)]

-3.69554

-3.69567

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

-3.63823

-3.63795

icsd-165132-[B28]

-3.61087

-3.61113

icsd-88820-[Si(HP)]

-3.5841

-3.58433

icsd-245956-[Ge]

-3.57868

-3.57956

icsd-173517-[Ge(HP)]

-3.577

-3.58241

icsd-182732-[BN(P1)]

-3.50701

-3.50883

icsd-56503-[GaSb]

-3.50557

-3.50711

icsd-236662-[Sn]

-3.50557

-3.50711

icsd-653719-[Bi]

-3.50539

-3.50565

icsd-109012-[Li(cI16)]

-3.50021

-3.50066

icsd-189786-[Si(oS16)]

-3.49759

-3.50047

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

-3.4924

-3.49196

icsd-97742-[Sb2Te3]

-3.49231

-3.49261

icsd-162256-[Ga]

-3.49225

-3.49396

icsd-52501-[Te(mP4)]

-3.49213

-3.49352

icsd-653381-[U]

-3.49207

-3.49344

icsd-43211-[Po(alpha)]

-3.4893

-3.49268

icsd-181082-[C(P1)]

-3.4893

-3.49268

icsd-109027-[Sr(HP)]

-3.4893

-3.49268

icsd-162242-[Ca(III)]

-3.4893

-3.49027

icsd-653045-[Se(gamma)]

-3.48926

-3.48962

icsd-616526-[As]

-3.48924

-3.48961

icsd-644520-[N2(epsilon)]

-3.48891

-3.48896

icsd-57192-[Cs(tP8)]

-3.48887

-3.49278

icsd-26482-[N2(cP8)]

-3.48882

-3.49263

icsd-42679-[Sb(mP4)]

-3.48878

-3.49002

icsd-27249-[CO]

-3.48873

-3.49255

icsd-52412-[Sc]

-3.48868

-3.49237

icsd-31692-[Pu(mP16)]

-3.48804

-3.4914

icsd-182587-[Nickeline-NiAs]

-3.46935

-3.46989

icsd-31170-[C(P63mc)]

-3.46933

-3.4699

icsd-189460-[MnP]

-3.46922

-3.46955

icsd-43251-[S8(Fddd)]

-3.46617

-3.46655

icsd-30606-[Se(beta)]

-3.46228

-3.46384

icsd-109018-[Cs(HP)]

-3.43633

-3.43745

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

-3.43259

-3.43327

icsd-653797-[Pu(mS34)]

-3.42951

-3.43003

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

-3.42129

-3.41987

icsd-236858-[O8]

-3.42042

-3.42114

icsd-648333-[Pa]

-3.41838

-3.41686

icsd-246446-[Bi(III)]

-3.41838

-3.41686

icsd-189436-[B(tP50)]

-3.41415

-3.41433

icsd-194468-[I2]

-3.41406

-3.41442

icsd-56897-[SmNiSb]

-3.41388

-3.41304

icsd-187431-[CaHg2]

-3.4138

-3.41302

icsd-248500-[O2(mS4)]

-3.41121

-3.41279

icsd-652876-[hcp-Mg]

-3.4112

-3.41203

icsd-639810-[In]

-3.411

-3.41248

icsd-168172-[I(Immm)]

-3.41098

-3.41246

icsd-157920-[IrV]

-3.41046

-3.41222

icsd-52914-[ccp-Cu]

-3.41046

-3.41107

icsd-104296-[Hg(LT)]

-3.41044

-3.41006

icsd-108682-[Pr(hP6)]

-3.41032

-3.41049

icsd-24892-[N2]

-3.41026

-3.41822

icsd-15535-[O2(hR2)]

-3.40965

-3.4144

icsd-652633-[Sm]

-3.40702

-3.41076

icsd-52916-[La]

-3.40554

-3.40631

icsd-161381-[K(HP)]

-3.40534

-3.40636

icsd-76156-[bcc-W]

-3.40284

-3.39819

icsd-43216-[Sn(tI2)]

-3.40283

-3.3982

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

-3.39846

-3.3996

icsd-280872-[Ta(tP30)]

-3.39844

-3.39954

icsd-76041-[U(beta)]

-3.39641

-3.3979

icsd-609832-[P(black)]

-3.39293

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39033

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38828

-3.3885

icsd-2091-[Se3S5]

-3.3868

-3.38706

icsd-165725-[Co(tP28)]

-3.38375

-3.38407

icsd-642937-[Mn(cP20)]

-3.38044

-3.37927

icsd-37090-[S6]

-3.37761

-3.37884

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

-3.37516

-3.37646

icsd-656457-[Po(hR1)]

-3.3714

-3.37108

icsd-105489-[FeB]

-3.36013

-3.36059

icsd-62747-[B(hR12)]

-3.35887

-3.35866

icsd-108326-[Cr3Si]

-3.35863

-3.35974

icsd-26463-[S12]

-3.34887

-3.34975

icsd-185973-[C3N2]

-3.34059

-3.34024

icsd-193439-[Graphite(2H)]

-3.29611

-3.29801

icsd-88815-[Graphite(oS16)]

-3.28065

-3.28265

icsd-28540-[H2]

-3.03048

-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.4135

4.2802

4.2802

4.2802

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.7079

3.3827

3.3827

3.3827

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4784

2.8876

2.8876

2.6974

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0631

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

193.3887

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

38.9915

5.0305

2.6964

2.8746

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2279

2.9207

2.9207

4.5986

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7698

5.2061

5.2061

2.8693

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8822

3.5983

3.5983

3.003

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.8366

7.0816

7.0816

4.0846

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

55.0

61.0

61.0

0.0

0.0

0.0

61.0

55.0

61.0

0.0

0.0

0.0

61.0

61.0

55.0

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4
Elastic constants [bcc]

1

2

3

4

5

6

46.7

76.9

76.9

0.0

0.0

0.0

76.9

46.7

76.9

0.0

0.0

0.0

76.9

76.9

46.7

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3
Elastic constants [hcp]

1

2

3

4

5

6

102.7

83.1

10.2

0.0

0.0

0.0

83.1

102.7

10.2

0.0

0.0

0.0

10.2

10.2

176.4

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

36.9

0.0

0.0

0.0

0.0

0.0

0.0

13.8
Elastic constants [sc]

1

2

3

4

5

6

147.0

26.5

26.5

0.0

0.0

0.0

26.5

147.0

26.5

0.0

0.0

0.0

26.5

26.5

147.0

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

11.9
Elastic constants [diamond]

1

2

3

4

5

6

103.3

34.0

34.0

0.0

0.0

0.0

34.0

103.3

34.0

0.0

0.0

0.0

34.0

34.0

103.3

0.0

0.0

0.0

0.0

0.0

0.0

74.6

0.0

0.0

0.0

0.0

0.0

0.0

74.6

0.0

0.0

0.0

0.0

0.0

0.0

74.6
Elastic constants [Ga]

1

2

3

4

5

6

175.6

12.8

9.8

0.0

0.0

0.0

12.8

119.1

81.3

0.0

0.0

0.0

9.8

81.3

108.1

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

35.3

0.0

0.0

0.0

0.0

0.0

0.0

36.3
Elastic constants [In]

1

2

3

4

5

6

98.4

39.3

62.2

0.0

0.0

0.0

39.3

98.4

62.2

0.0

0.0

0.0

62.2

62.2

80.9

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

0.0
Elastic constants [Sn]

1

2

3

4

5

6

165.1

9.8

45.5

0.0

0.0

0.0

9.8

165.1

45.5

0.0

0.0

0.0

45.5

45.5

92.6

0.0

0.0

0.0

0.0

0.0

0.0

33.1

0.0

0.0

0.0

0.0

0.0

0.0

33.1

0.0

0.0

0.0

0.0

0.0

0.0

38.1
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

68.6

48.9

56.6

0.0

0.0

0.0

48.9

68.6

56.6

0.0

0.0

0.0

56.6

56.6

104.7

0.0

0.0

0.0

0.0

0.0

0.0

13.2

0.0

0.0

0.0

0.0

0.0

0.0

13.2

0.0

0.0

0.0

0.0

0.0

0.0

32.8
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

140.4

3.1

19.6

0.0

0.0

0.0

3.1

140.4

19.6

0.0

0.0

0.0

19.6

19.6

131.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

22.2